N-(1-{7-[3-(2-chlorophenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide

• ChemBase ID: 735769
• Molecular Formular: C24H32ClN5O3
• Molecular Mass: 473.99558
• Monoisotopic Mass: 473.21936759
• SMILES: c1(n2c(nn1)CCN(C(=O)CCc1c(Cl)cccc1)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CCc1ccccc1Cl)NC(=O)C1COCC1)C
• InChI: InChI=1S/C24H32ClN5O3/c1-16(2)22(26-24(32)18-10-14-33-15-18)23-28-27-20-9-11-29(12-13-30(20)23)21(31)8-7-17-5-3-4-6-19(17)25/h3-6,16,18,22H,7-15H2,1-2H3,(H,26,32)
• InChIKey: ZNPZYQSGJMGJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[3-(2-chlorophenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• IUPAC Traditional name: N-(1-{7-[3-(2-chlorophenyl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• Synonyms: N-(1-{7-[3-(2-chlorophenyl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7381935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9142329
• LogD (pH = 7.4): 1.9142818
• Log P: 1.9142842
• Molar Refractivity: 127.8541 cm^3
• Polarizability: 48.883373 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -4.34
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6