N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

• ChemBase ID: 358985
• Molecular Formular: C21H28ClN5O3
• Molecular Mass: 433.93172
• Monoisotopic Mass: 433.18806746
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)C(C)C
• InChI: InChI=1S/C21H28ClN5O3/c1-4-19(28)23-20(13(2)3)21-25-24-18-5-6-26(7-8-27(18)21)11-14-9-16-17(10-15(14)22)30-12-29-16/h9-10,13,20H,4-8,11-12H2,1-3H3,(H,23,28)
• InChIKey: ZWRPVSVENROUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• IUPAC Traditional name: N-(1-{7-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide
• Synonyms: N-(1-{7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44509
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.14168015
• LogD (pH = 7.4): 1.8475575
• Log P: 2.3243792
• Molar Refractivity: 115.2707 cm^3
• Polarizability: 44.186222 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -3.02
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4