{[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 589289
• 分子式: C24H27ClN6S
• 平均质量: 467.02938
• 单一同位素质量: 466.17064357
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(nn(c1)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccccc1C)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C24H27ClN6S/c1-17-8-5-6-9-19(17)16-32-24-27-26-23(31(24)22-11-7-10-21(25)12-22)15-29(3)13-20-14-30(4)28-18(20)2/h5-12,14H,13,15-16H2,1-4H3
• InChIKey: PXIMOWQAYWXWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: ({4-(3-chlorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6196666
• LogD (pH = 7.4): 5.112982
• Log P: 5.1248536
• 摩尔折射率: 156.9398 cm^3
• 极化性: 51.641346 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -7.45
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8