N-methyl-1-[(2-methylphenyl)methyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 487284
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C23H33N5O2/c1-19-8-4-5-9-20(19)16-28-17-21(24-25-28)22(29)26(2)18-23(10-6-3-7-11-23)27-12-14-30-15-13-27/h4-5,8-9,17H,3,6-7,10-16,18H2,1-2H3
• InChIKey: GUUXNLGLNRDCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(2-methylphenyl)methyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(2-methylphenyl)methyl]-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-methylbenzyl)-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-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): 1.7501618
• LogD (pH = 7.4): 3.2474473
• Log P: 3.4651506
• 摩尔折射率: 129.4694 cm^3
• 极化性: 45.083927 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.13
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6