N-methyl-1-[(2-methylphenyl)methyl]-N-(quinolin-8-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 500940
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1nccc2)C)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C22H21N5O/c1-16-7-3-4-8-18(16)14-27-15-20(24-25-27)22(28)26(2)13-19-10-5-9-17-11-6-12-23-21(17)19/h3-12,15H,13-14H2,1-2H3
• InChIKey: VYXHXXGUHGFOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(2-methylphenyl)methyl]-N-(quinolin-8-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(2-methylphenyl)methyl]-N-(quinolin-8-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-methylbenzyl)-N-(8-quinolinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8071172
• LogD (pH = 7.4): 3.8238766
• Log P: 3.824095
• 摩尔折射率: 120.0059 cm^3
• 极化性: 42.12187 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5