N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 661374
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(Sc2c(NC(=O)CCCn3ncnc3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)CCCn1ncnc1
• InChI: InChI=1S/C17H20N6OS/c1-12-17(13(2)22-21-12)25-15-7-4-3-6-14(15)20-16(24)8-5-9-23-11-18-10-19-23/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: JFUNNKOFSHHKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.995062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9748995
• LogD (pH = 7.4): 1.9763902
• Log P: 1.9764103
• 摩尔折射率: 114.0645 cm^3
• 极化性: 37.39501 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.65
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7