N-({7-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 352519
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n12c(nnc1CCN(CC2)Cc1ccccc1)CNC(=O)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc2n1CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-8-4-5-10-21-17)22-14-19-24-23-18-9-11-25(12-13-26(18)19)15-16-6-2-1-3-7-16/h1-8,10H,9,11-15H2,(H,22,27)
• InChIKey: LEXFFGJFHQWBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-benzyl-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-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-[(7-benzyl-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): -1.6170028
• LogD (pH = 7.4): 0.1561636
• Log P: 0.96265817
• 摩尔折射率: 104.7242 cm^3
• 极化性: 39.077087 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: 0.88
• LOG S: -3.52
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5