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

• ChemBase编号: 384612
• 分子式: C19H23ClN4OS2
• 平均质量: 422.99512
• 单一同位素质量: 422.10018106
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c(ccs1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1sccc1C)C
• InChI: InChI=1S/C19H23ClN4OS2/c1-14-7-10-26-17(14)12-23(2)13-18-21-22-19(27-9-4-8-25)24(18)16-6-3-5-15(20)11-16/h3,5-7,10-11,25H,4,8-9,12-13H2,1-2H3
• InChIKey: XRPFHHAZLGZSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• IUPAC传统名: 3-{[4-(3-chlorophenyl)-5-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-{[4-(3-chlorophenyl)-5-({methyl[(3-methyl-2-thienyl)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): 2.8906343
• LogD (pH = 7.4): 4.0433216
• Log P: 4.1238894
• 摩尔折射率: 126.8799 cm^3
• 极化性: 44.670017 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: 2.61
• LOG S: -4.92
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9