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

• ChemBase编号: 527725
• 分子式: C22H30ClN5O2
• 平均质量: 431.9589
• 单一同位素质量: 431.20880291
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CC1(N2CCOCC2)CCCCC1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C22H30ClN5O2/c1-26(17-22(9-3-2-4-10-22)27-11-13-30-14-12-27)21(29)20-16-28(25-24-20)15-18-5-7-19(23)8-6-18/h5-8,16H,2-4,9-15,17H2,1H3
• InChIKey: YGKWBLZSHVNYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-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): 1.8407819
• LogD (pH = 7.4): 3.3380692
• Log P: 3.555774
• 摩尔折射率: 129.233 cm^3
• 极化性: 45.20503 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: 3.43
• LOG S: -3.78
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6