1-(2-aminoethyl)-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 746512
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C17H21N7O/c1-13-4-3-5-15(8-13)24-11-14(9-19-24)10-22(2)17(25)16-12-23(7-6-18)21-20-16/h3-5,8-9,11-12H,6-7,10,18H2,1-2H3
• InChIKey: OVZIKDCZRXYINA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7692254
• LogD (pH = 7.4): -0.94144964
• Log P: 1.2308019
• 摩尔折射率: 107.7835 cm^3
• 极化性: 36.350082 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -0.61
• LOG S: -2.46
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6