N-({7-[(4-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: 354623
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(F)cc1)CNC(=O)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C20H21FN6O/c21-16-6-4-15(5-7-16)14-26-10-8-18-24-25-19(27(18)12-11-26)13-23-20(28)17-3-1-2-9-22-17/h1-7,9H,8,10-14H2,(H,23,28)
• InChIKey: NNAQDAPNDQCWJZ-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)pyridine-2-carboxamide
• 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)pyridine-2-carboxamide
• 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}-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): -1.3394552
• LogD (pH = 7.4): 0.42217663
• Log P: 1.1053602
• 摩尔折射率: 104.9406 cm^3
• 极化性: 38.76496 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: 1.02
• LOG S: -3.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5