3,5-dimethyl-N-{3-methyl-1-[7-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

• ChemBase ID: 445593
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: c1(n2c(nn1)CCN(CC2)CC=C(C)C)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CC=C(C)C)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C25H37N5O/c1-17(2)7-9-29-10-8-23-27-28-24(30(23)12-11-29)22(13-18(3)4)26-25(31)21-15-19(5)14-20(6)16-21/h7,14-16,18,22H,8-13H2,1-6H3,(H,26,31)
• InChIKey: LVHPXAHTECTCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methylbut-2-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• IUPAC Traditional name: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methylbut-2-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide
• Synonyms: 3,5-dimethyl-N-{3-methyl-1-[7-(3-methyl-2-buten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1543941
• LogD (pH = 7.4): 3.8425622
• Log P: 4.2809706
• Molar Refractivity: 130.0086 cm^3
• Polarizability: 48.39844 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.85
• LOG S: -6.2
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6