N-(6-cyanopyridin-3-yl)-3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)benzamide

• ChemBase编号: 324849
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n(cnn1)C)CN(Cc1cc(C(=O)Nc2cnc(C#N)cc2)ccc1)C
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)c1cccc(c1)CN(Cc1nncn1C)C
• InChI: InChI=1S/C19H19N7O/c1-25(12-18-24-22-13-26(18)2)11-14-4-3-5-15(8-14)19(27)23-17-7-6-16(9-20)21-10-17/h3-8,10,13H,11-12H2,1-2H3,(H,23,27)
• InChIKey: TYZGIEIJGYWMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)benzamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-3-({methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amino}methyl)benzamide
• 别名: N-(6-cyanopyridin-3-yl)-3-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.278352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5197381
• LogD (pH = 7.4): 0.9632395
• Log P: 0.97319543
• 摩尔折射率: 105.3342 cm^3
• 极化性: 38.216938 Å^3
• 极化表面积: 99.73 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.11
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 6