1-(2-{[(4-methoxy-3-methylphenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 633191
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nnn(c1)CCN(Cc1cc(c(cc1)OC)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: COc1ccc(cc1C)CN(CCn1nnc(c1)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C21H26N6O2/c1-16-12-18(4-5-20(16)29-3)14-26(2)10-11-27-15-19(24-25-27)21(28)23-13-17-6-8-22-9-7-17/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,28)
• InChIKey: IGQJJHZEWLWSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-methoxy-3-methylphenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(4-methoxy-3-methylphenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(4-methoxy-3-methylbenzyl)(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72843015
• LogD (pH = 7.4): 1.1520865
• Log P: 2.086065
• 摩尔折射率: 123.5133 cm^3
• 极化性: 42.32859 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.62
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8