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

• ChemBase编号: 361422
• 分子式: C22H24ClFN6O
• 平均质量: 442.9169632
• 单一同位素质量: 442.16841532
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1Cl)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl)CCc1cccnc1
• InChI: InChI=1S/C22H24ClFN6O/c23-18-4-1-5-19(24)17(18)15-29-10-8-20-27-28-21(30(20)12-11-29)14-26-22(31)7-6-16-3-2-9-25-13-16/h1-5,9,13H,6-8,10-12,14-15H2,(H,26,31)
• InChIKey: KUIUGAZUQLGPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(2-chloro-6-fluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.536503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55348337
• LogD (pH = 7.4): 1.2507991
• Log P: 1.7482885
• 摩尔折射率: 118.7698 cm^3
• 极化性: 44.549667 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -3.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7