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

• ChemBase编号: 660090
• 分子式: C20H27ClN4OS
• 平均质量: 406.97258
• 单一同位素质量: 406.15941018
• SMILES: n1(c(nnc1SCCCO)CN(CC1CC=CCC1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(CC1CCC=CC1)C
• InChI: InChI=1S/C20H27ClN4OS/c1-24(14-16-7-3-2-4-8-16)15-19-22-23-20(27-12-6-11-26)25(19)18-10-5-9-17(21)13-18/h2-3,5,9-10,13,16,26H,4,6-8,11-12,14-15H2,1H3
• InChIKey: YPRCELHCKQBTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[(cyclohex-3-en-1-ylmethyl)(methyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[(cyclohex-3-en-1-ylmethyl)(methyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[(3-cyclohexen-1-ylmethyl)(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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.587645
• LogD (pH = 7.4): 3.2794588
• Log P: 3.725475
• 摩尔折射率: 127.1978 cm^3
• 极化性: 44.74073 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.0
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9