N-[(4-hydroxyphenyl)methyl]-1-phenyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 779855
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1ccc(cc1)O)Cc1ccncc1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1nnn(c1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C22H19N5O2/c28-20-8-6-17(7-9-20)14-26(15-18-10-12-23-13-11-18)22(29)21-16-27(25-24-21)19-4-2-1-3-5-19/h1-13,16,28H,14-15H2
• InChIKey: PVSTVVHCIAGEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-1-phenyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-1-phenyl-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(4-hydroxybenzyl)-1-phenyl-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.488853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1800983
• LogD (pH = 7.4): 3.2846155
• Log P: 3.2897396
• 摩尔折射率: 110.3257 cm^3
• 极化性: 41.93876 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.3
• LOG S: -1.24
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6