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

• ChemBase编号: 374809
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1(c(nnc1CNC(=O)CC)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1cccc(c1)OC)SCCN(C)C
• InChI: InChI=1S/C17H25N5O2S/c1-5-16(23)18-12-15-19-20-17(25-10-9-21(2)3)22(15)13-7-6-8-14(11-13)24-4/h6-8,11H,5,9-10,12H2,1-4H3,(H,18,23)
• InChIKey: OBHIWECPILKLJK-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]propanamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.426763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3880156
• LogD (pH = 7.4): 0.37644896
• Log P: 1.408031
• 摩尔折射率: 113.0114 cm^3
• 极化性: 39.58974 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: 0.46
• LOG S: -2.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6