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

• ChemBase编号: 636080
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• SMILES: n1(c(nnc1CNC(=O)c1cc(cc(c1)OC)OC)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2cc(OC)cc(c2)OC)nnc1SCCN(C)C
• InChI: InChI=1S/C23H29N5O4S/c1-27(2)9-10-33-23-26-25-21(28(23)17-7-6-8-18(13-17)30-3)15-24-22(29)16-11-19(31-4)14-20(12-16)32-5/h6-8,11-14H,9-10,15H2,1-5H3,(H,24,29)
• InChIKey: XNGKJFAIGNYCDU-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]-3,5-dimethoxybenzamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.02185
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.54971856
• LogD (pH = 7.4): 1.2147467
• Log P: 2.246327
• 摩尔折射率: 141.9814 cm^3
• 极化性: 50.326084 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.71
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 7