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

• ChemBase编号: 762398
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C16H19N7O/c1-22-10-8-18-15(22)14(12-5-3-2-4-6-12)19-16(24)13-11-23(9-7-17)21-20-13/h2-6,8,10-11,14H,7,9,17H2,1H3,(H,19,24)
• InChIKey: WMGXSWSGUKODHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.68
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.9286032
• LogD (pH = 7.4): -1.6609877
• Log P: 0.5226879
• 摩尔折射率: 101.0203 cm^3
• 极化性: 33.850216 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.730367
• 质子受体: 5