3-{[4-(3-chlorophenyl)-5-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol

• ChemBase编号: 424823
• 分子式: C20H24ClN5OS
• 平均质量: 417.95546
• 单一同位素质量: 417.13900909
• SMILES: n1(c(nnc1SCCCO)CN(Cc1nc(ccc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cccc(n1)C)C
• InChI: InChI=1S/C20H24ClN5OS/c1-15-6-3-8-17(22-15)13-25(2)14-19-23-24-20(28-11-5-10-27)26(19)18-9-4-7-16(21)12-18/h3-4,6-9,12,27H,5,10-11,13-14H2,1-2H3
• InChIKey: BFWWKUPTKWGUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chlorophenyl)-5-({methyl[(6-methylpyridin-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[(6-methylpyridin-2-yl)methyl]amino}methyl)-1,2,4-triazol-3-yl]sulfanyl}propan-1-ol
• 别名: 3-{[4-(3-chlorophenyl)-5-({methyl[(6-methyl-2-pyridinyl)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): 2.464937
• LogD (pH = 7.4): 2.6890209
• Log P: 2.6927562
• 摩尔折射率: 126.8612 cm^3
• 极化性: 45.120316 Å^3
• 极化表面积: 67.07 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.07
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 9