N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 483255
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(nnc1C)SCCNC(=O)CCn1c(=O)cccc1C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)CCn2c(C)cccc2=O)nnc1C
• InChI: InChI=1S/C16H23N5O2S/c1-4-20-13(3)18-19-16(20)24-11-9-17-14(22)8-10-21-12(2)6-5-7-15(21)23/h5-7H,4,8-11H2,1-3H3,(H,17,22)
• InChIKey: WZGAFLNIVJPSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.446504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053017408
• LogD (pH = 7.4): 0.05346413
• Log P: 0.053469833
• 摩尔折射率: 100.0454 cm^3
• 极化性: 36.19519 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.38
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8