N-(2-{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: 413758
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C21H24N6O2/c28-18-6-2-1-4-17(18)15-26-11-8-20-25-24-19(27(20)13-12-26)7-10-23-21(29)16-5-3-9-22-14-16/h1-6,9,14,28H,7-8,10-13,15H2,(H,23,29)
• InChIKey: KUYHQCSZYPHAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{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-(2-{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-{2-[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: 8.198501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.541018
• LogD (pH = 7.4): -0.88370657
• Log P: -0.23602177
• 摩尔折射率: 111.7765 cm^3
• 极化性: 41.528843 Å^3
• 极化表面积: 96.17 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: 2
• Log P: -0.43
• LOG S: -3.55
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6