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

• ChemBase编号: 640412
• 分子式: C19H25ClN6OS
• 平均质量: 420.9594
• 单一同位素质量: 420.14990813
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c(nn(c1)C)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H25ClN6OS/c1-14-15(12-25(3)23-14)11-24(2)13-18-21-22-19(28-9-5-8-27)26(18)17-7-4-6-16(20)10-17/h4,6-7,10,12,27H,5,8-9,11,13H2,1-3H3
• InChIKey: CXOBLOYVVBMQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.946525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.749928
• LogD (pH = 7.4): 2.2448783
• Log P: 2.2568169
• 摩尔折射率: 138.4437 cm^3
• 极化性: 44.591976 Å^3
• 极化表面积: 72.0 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: 1
• Log P: 0.8
• LOG S: -5.54
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 9