N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 614870
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12nc(cn1cccn2)CNC(=O)c1nnn(c1)CCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C19H19N7O/c27-18(21-12-16-13-25-10-5-9-20-19(25)22-16)17-14-26(24-23-17)11-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-10,13-14H,4,8,11-12H2,(H,21,27)
• InChIKey: TZLWIZCWWZWJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5769173
• LogD (pH = 7.4): 1.5780511
• Log P: 1.5780938
• 摩尔折射率: 113.7121 cm^3
• 极化性: 37.593987 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.82
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 7