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

• ChemBase编号: 791960
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SCCN(C)C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nnc(n1C)SCCN(C)C
• InChI: InChI=1S/C17H25N5O3S/c1-21(2)9-10-26-17-20-19-14(22(17)3)11-18-16(23)12-7-6-8-13(24-4)15(12)25-5/h6-8H,9-11H2,1-5H3,(H,18,23)
• InChIKey: ZBICQHKTBRHDSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0718312
• LogD (pH = 7.4): -0.31036308
• Log P: 0.74603987
• 摩尔折射率: 105.4213 cm^3
• 极化性: 39.328663 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.31
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6