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

• ChemBase编号: 522212
• 分子式: C22H25N7S
• 平均质量: 419.5458
• 单一同位素质量: 419.18921484
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCSc1n(nnn1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCSc1nnnn1C)c1ccc(cc1)C
• InChI: InChI=1S/C22H25N7S/c1-16-7-9-20(10-8-16)29-15-19(21(25-29)18-6-4-5-17(2)13-18)14-23-11-12-30-22-24-26-27-28(22)3/h4-10,13,15,23H,11-12,14H2,1-3H3
• InChIKey: AEQCKBJAOWWMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 1.8794701
• LogD (pH = 7.4): 3.3604178
• Log P: 4.9113
• 摩尔折射率: 136.5153 cm^3
• 极化性: 48.455185 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: 4.61
• LOG S: -6.29
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 8