N-{[7-(3-chloro-2-fluorobenzoyl)-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: 396075
• 分子式: C22H22ClFN6O2
• 平均质量: 456.9004832
• 单一同位素质量: 456.14767987
• SMILES: n12c(nnc1CCN(C(=O)c1c(c(Cl)ccc1)F)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(NCc1nnc2n1CCN(CC2)C(=O)c1cccc(c1F)Cl)CCc1cccnc1
• InChI: InChI=1S/C22H22ClFN6O2/c23-17-5-1-4-16(21(17)24)22(32)29-10-8-18-27-28-19(30(18)12-11-29)14-26-20(31)7-6-15-3-2-9-25-13-15/h1-5,9,13H,6-8,10-12,14H2,(H,26,31)
• InChIKey: KOZFPIPULLGRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-chloro-2-fluorobenzoyl)-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-(3-chloro-2-fluorobenzoyl)-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-(3-chloro-2-fluorobenzoyl)-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: 12.599325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0129163
• LogD (pH = 7.4): 1.1035588
• Log P: 1.1048841
• 摩尔折射率: 119.0989 cm^3
• 极化性: 44.26411 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -5.47
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6