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

• ChemBase编号: 678119
• 分子式: C18H21ClN4OS2
• 平均质量: 408.96854
• 单一同位素质量: 408.08453099
• SMILES: n1(c(nnc1SCCCO)CN(Cc1cscc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cscc1)C
• InChI: InChI=1S/C18H21ClN4OS2/c1-22(11-14-6-9-25-13-14)12-17-20-21-18(26-8-3-7-24)23(17)16-5-2-4-15(19)10-16/h2,4-6,9-10,13,24H,3,7-8,11-12H2,1H3
• InChIKey: HFRVGUMIPUPNLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[methyl(3-thienylmethyl)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): 2.6745596
• LogD (pH = 7.4): 3.4496226
• Log P: 3.4780285
• 摩尔折射率: 122.0546 cm^3
• 极化性: 42.91152 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: 2.16
• LOG S: -5.24
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9