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

• ChemBase编号: 588813
• 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)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C16H19N7O/c1-12-18-7-9-23(12)15-5-3-2-4-13(15)10-19-16(24)14-11-22(8-6-17)21-20-14/h2-5,7,9,11H,6,8,10,17H2,1H3,(H,19,24)
• InChIKey: ALVZHMGAYPFVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.698558
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6574538
• LogD (pH = 7.4): -2.0113106
• Log P: 0.29411525
• 摩尔折射率: 111.873 cm^3
• 极化性: 34.520638 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.69
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6