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)pyridine-2-carboxamide

• ChemBase编号: 618589
• 分子式: C20H20ClFN6O
• 平均质量: 414.8638032
• 单一同位素质量: 414.13711519
• SMILES: n12c(nnc1CCN(Cc1c(F)cccc1Cl)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H20ClFN6O/c21-15-4-3-5-16(22)14(15)13-27-9-7-18-25-26-19(28(18)11-10-27)12-24-20(29)17-6-1-2-8-23-17/h1-6,8H,7,9-13H2,(H,24,29)
• InChIKey: UPIRVTWPQINZOU-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)pyridine-2-carboxamide
• 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)pyridine-2-carboxamide
• 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}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5004714
• LogD (pH = 7.4): 1.2132418
• Log P: 1.7094048
• 摩尔折射率: 109.7454 cm^3
• 极化性: 40.685764 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5