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

• ChemBase编号: 862635
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN(Cc2ccncc2)CC)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C19H22N6O/c1-3-25(12-15-7-9-20-10-8-15)13-16-5-4-6-17(11-16)18(26)22-19-21-14-24(2)23-19/h4-11,14H,3,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: UIPJRPHYVHOVMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.017780561
• LogD (pH = 7.4): 1.7202581
• Log P: 2.2902625
• 摩尔折射率: 115.362 cm^3
• 极化性: 38.208332 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
• Acid pKa: 10.906262
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.74
• LOG S: -1.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1