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

• ChemBase编号: 596733
• 分子式: C21H30N6OS
• 平均质量: 414.5675
• 单一同位素质量: 414.22018061
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1c(nn(c1)C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C21H30N6OS/c1-15(2)14-29-21-23-22-20(27(21)18-8-7-9-19(10-18)28-6)13-25(4)11-17-12-26(5)24-16(17)3/h7-10,12,15H,11,13-14H2,1-6H3
• InChIKey: CWHSPUODCMQGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8627548
• LogD (pH = 7.4): 3.3576117
• Log P: 3.3695464
• 摩尔折射率: 142.6886 cm^3
• 极化性: 46.461372 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -5.38
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 7