N-({7-[(4-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: 434254
• 分子式: C22H25FN6O
• 平均质量: 408.4719032
• 单一同位素质量: 408.20738767
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(F)cc1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN6O/c23-19-6-3-18(4-7-19)16-28-11-9-20-26-27-21(29(20)13-12-28)15-25-22(30)8-5-17-2-1-10-24-14-17/h1-4,6-7,10,14H,5,8-9,11-13,15-16H2,(H,25,30)
• InChIKey: CVWLVNAFGIUPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-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-[(4-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-(4-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: 13.156112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3924675
• LogD (pH = 7.4): 0.45973638
• Log P: 1.1442438
• 摩尔折射率: 113.965 cm^3
• 极化性: 42.639874 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: 0.14
• LOG S: -3.61
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7