N-({7-[(2-methoxyphenyl)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: 416110
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C21H24N6O2/c1-29-18-8-3-2-6-16(18)15-26-11-9-19-24-25-20(27(19)13-12-26)14-23-21(28)17-7-4-5-10-22-17/h2-8,10H,9,11-15H2,1H3,(H,23,28)
• InChIKey: UKSBKHYAPKNCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4466888
• LogD (pH = 7.4): 0.27801153
• Log P: 0.8049869
• 摩尔折射率: 111.1874 cm^3
• 极化性: 41.603405 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.8
• LOG S: -3.44
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5