1-(diphenylmethyl)-N,N-bis(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 640542
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CCO
• InChI: InChI=1S/C20H22N4O3/c25-13-11-23(12-14-26)20(27)18-15-24(22-21-18)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,19,25-26H,11-14H2
• InChIKey: XVOGNXXHWNVYLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.832582
• LogD (pH = 7.4): 1.8325821
• Log P: 1.8325821
• 摩尔折射率: 113.2982 cm^3
• 极化性: 38.660385 Å^3
• 极化表面积: 91.48 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: 2
• Log P: 0.08
• LOG S: -3.25
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 8