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

• ChemBase编号: 623576
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCCN(C)C)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1C)SCCN(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-22(2)11-12-26-18-21-20-16(23(18)3)13-19-17(24)10-9-14-7-5-6-8-15(14)25-4/h5-8H,9-13H2,1-4H3,(H,19,24)
• InChIKey: BZSSHRQWXKOSLS-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]-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)propanamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.393234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.489427
• LogD (pH = 7.4): 0.27204064
• Log P: 1.3284452
• 摩尔折射率: 107.6105 cm^3
• 极化性: 40.678734 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.46
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8