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

• ChemBase编号: 399740
• 分子式: C25H24N4O2
• 平均质量: 412.48366
• 单一同位素质量: 412.18992603
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C25H24N4O2/c1-28(18-23(30)19-11-5-2-6-12-19)25(31)22-17-29(27-26-22)24(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-17,23-24,30H,18H2,1H3
• InChIKey: GUYOCDQQRODAQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.09248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3069243
• LogD (pH = 7.4): 4.3069243
• Log P: 4.3069243
• 摩尔折射率: 131.2887 cm^3
• 极化性: 45.779114 Å^3
• 极化表面积: 71.25 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: 2.78
• LOG S: -5.43
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7