N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 344526
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)CCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C18H25N5O3S/c1-26-11-5-10-23-13-20-22-16(23)12-19-17(24)8-9-18(25)21-14-6-3-4-7-15(14)27-2/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: MDDZCONRTHOVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 12.894878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03602931
• LogD (pH = 7.4): 0.03614493
• Log P: 0.036147702
• 摩尔折射率: 109.2083 cm^3
• 极化性: 40.374332 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.91
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 11