1-[(2-chloro-4-fluorophenyl)methyl]-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 515735
• 分子式: C19H25ClFN5O
• 平均质量: 393.8861032
• 单一同位素质量: 393.17316635
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C19H25ClFN5O/c1-25(2)19(8-4-3-5-9-19)13-22-18(27)17-12-26(24-23-17)11-14-6-7-15(21)10-16(14)20/h6-7,10,12H,3-5,8-9,11,13H2,1-2H3,(H,22,27)
• InChIKey: RDYVJCAGHZOKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3155651
• LogD (pH = 7.4): 1.6225157
• Log P: 3.6933002
• 摩尔折射率: 115.4782 cm^3
• 极化性: 39.424137 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.77
• LOG S: -4.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5