1-(diphenylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 829484
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CCC(c1ccccc1)O
• InChI: InChI=1S/C26H26N4O2/c1-29(18-17-24(31)20-11-5-2-6-12-20)26(32)23-19-30(28-27-23)25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,24-25,31H,17-18H2,1H3
• InChIKey: LPFNXHQRRUTDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3668838
• LogD (pH = 7.4): 4.3668838
• Log P: 4.366884
• 摩尔折射率: 136.1541 cm^3
• 极化性: 47.622528 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.4
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8