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

• ChemBase编号: 467072
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n2c(nn1)CCN(Cc1c(O)cccc1)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: O=C(c1cccnc1)NC(c1nnc2n1CCN(CC2)Cc1ccccc1O)C
• InChI: InChI=1S/C21H24N6O2/c1-15(23-21(29)16-6-4-9-22-13-16)20-25-24-19-8-10-26(11-12-27(19)20)14-17-5-2-3-7-18(17)28/h2-7,9,13,15,28H,8,10-12,14H2,1H3,(H,23,29)
• InChIKey: IPJQEDUJNKVSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{7-[(2-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-{1-[7-(2-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 8.169064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1463416
• LogD (pH = 7.4): -0.46357134
• Log P: 0.13933094
• 摩尔折射率: 111.571 cm^3
• 极化性: 41.527634 Å^3
• 极化表面积: 96.17 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: 7
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.41
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5