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

• ChemBase编号: 475446
• 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)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C22H30ClN5O2/c23-19-7-5-18(6-8-19)15-28-16-20(25-26-28)21(29)24-17-22(9-3-1-2-4-10-22)27-11-13-30-14-12-27/h5-8,16H,1-4,9-15,17H2,(H,24,29)
• InChIKey: JFTXKKJEBPSOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0193121
• LogD (pH = 7.4): 3.5411065
• Log P: 3.7766664
• 摩尔折射率: 128.9373 cm^3
• 极化性: 45.205128 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 4.09
• LOG S: -4.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6