{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

• ChemBase编号: 509090
• 分子式: C20H19ClFN7S
• 平均质量: 443.9281632
• 单一同位素质量: 443.10952054
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCSc1n(nnn1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCSc1nnnn1C
• InChI: InChI=1S/C20H19ClFN7S/c1-28-20(24-26-27-28)30-11-10-23-12-14-13-29(16-8-6-15(22)7-9-16)25-19(14)17-4-2-3-5-18(17)21/h2-9,13,23H,10-12H2,1H3
• InChIKey: SDNXUJPVVNSOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6001748
• LogD (pH = 7.4): 3.0822942
• Log P: 4.631204
• 摩尔折射率: 131.4541 cm^3
• 极化性: 46.427425 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.25
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 8