N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-2-methylpropanamide

• ChemBase编号: 561708
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)C(C)C)nnc1SCCN(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-13(2)17(24)19-12-16-20-21-18(26-10-9-22(3)4)23(16)14-7-6-8-15(11-14)25-5/h6-8,11,13H,9-10,12H2,1-5H3,(H,19,24)
• InChIKey: ZDPZWVZEKWLQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]-2-methylpropanamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.38246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84502935
• LogD (pH = 7.4): 0.9194352
• Log P: 1.9510173
• 摩尔折射率: 117.5859 cm^3
• 极化性: 41.430428 Å^3
• 极化表面积: 72.28 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: 0.77
• LOG S: -3.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6