N-{[7-(5-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: 351043
• 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(ccc(c1)Cl)F)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C22H22ClFN6O2/c23-16-4-5-18(24)17(12-16)22(32)29-9-7-19-27-28-20(30(19)11-10-29)14-26-21(31)6-3-15-2-1-8-25-13-15/h1-2,4-5,8,12-13H,3,6-7,9-11,14H2,(H,26,31)
• InChIKey: WRAQVKCGLCVCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-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-(5-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-(5-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

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -5.5
• 极化表面积: 93.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.589333
• 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: 44.234505 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6