1-(diphenylmethyl)-N-(quinolin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 371389
• 分子式: C26H21N5O
• 平均质量: 419.47784
• 单一同位素质量: 419.17461032
• SMILES: n1(nnc(c1)C(=O)NCc1cc2c(nc1)cccc2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H21N5O/c32-26(28-17-19-15-22-13-7-8-14-23(22)27-16-19)24-18-31(30-29-24)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-16,18,25H,17H2,(H,28,32)
• InChIKey: JCTXYCQFTIVHGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.627011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.851841
• LogD (pH = 7.4): 4.870965
• Log P: 4.8712378
• 摩尔折射率: 134.3508 cm^3
• 极化性: 48.124817 Å^3
• 极化表面积: 72.7 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: 3.69
• LOG S: -6.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6