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

• ChemBase编号: 821990
• 分子式: C18H21ClN4OS2
• 平均质量: 408.96854
• 单一同位素质量: 408.08453099
• SMILES: n1(c(nnc1SCCCO)CN(Cc1sccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cccs1)C
• InChI: InChI=1S/C18H21ClN4OS2/c1-22(12-16-7-3-9-25-16)13-17-20-21-18(26-10-4-8-24)23(17)15-6-2-5-14(19)11-15/h2-3,5-7,9,11,24H,4,8,10,12-13H2,1H3
• InChIKey: WOVSFORQEQFIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-{[methyl(thiophen-2-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-2-ylmethyl)amino]methyl}-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-[(4-(3-chlorophenyl)-5-{[methyl(2-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): 2.623137
• LogD (pH = 7.4): 3.565152
• Log P: 3.610468
• 摩尔折射率: 121.8387 cm^3
• 极化性: 42.91413 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: -4.75
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9