1-[(4-methoxyphenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 644770
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H21N5O2/c1-26(14-17-11-12-23-20-6-4-3-5-19(17)20)22(28)21-15-27(25-24-21)13-16-7-9-18(29-2)10-8-16/h3-12,15H,13-14H2,1-2H3
• InChIKey: UFXLTXAEGGSLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-N-(4-quinolinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1214013
• LogD (pH = 7.4): 3.1525884
• Log P: 3.1530025
• 摩尔折射率: 121.4279 cm^3
• 极化性: 42.86098 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.16
• LOG S: -3.02
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6