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

• ChemBase编号: 666872
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1c(Sc2c([nH]nc2C)C)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H17N5OS/c1-9-8-13(21-18-9)16(22)17-12-6-4-5-7-14(12)23-15-10(2)19-20-11(15)3/h4-8H,1-3H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: HFWVAPYRUAFFRF-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}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.565951
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2431474
• LogD (pH = 7.4): 2.2416525
• Log P: 2.244551
• 摩尔折射率: 95.8606 cm^3
• 极化性: 34.493168 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.17
• LOG S: -4.3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4