4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

• ChemBase编号: 428710
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn(c1)C)NC(=O)c1ccc(CN(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(cc1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C19H22N6O/c1-3-25(13-16-8-10-20-11-9-16)12-15-4-6-17(7-5-15)19(26)21-18-14-24(2)23-22-18/h4-11,14H,3,12-13H2,1-2H3,(H,21,26)
• InChIKey: KVRSUBBVEWLPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.988221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08942194
• LogD (pH = 7.4): 1.6848959
• Log P: 2.5115778
• 摩尔折射率: 114.9124 cm^3
• 极化性: 38.213448 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.32
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7