1-(2-aminoethyl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 836519
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-13-5-6-15(10-14(13)2)18(16-4-3-8-21-11-16)22-19(26)17-12-25(9-7-20)24-23-17/h3-6,8,10-12,18H,7,9,20H2,1-2H3,(H,22,26)
• InChIKey: JRBBESCBBNLSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.746809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0627729
• LogD (pH = 7.4): -0.17146228
• Log P: 2.0012965
• 摩尔折射率: 111.6922 cm^3
• 极化性: 37.884518 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.51
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6