1-methyl-3-(2-methylpropyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 599525
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCSc1ccccn1)C)C
• InChI: InChI=1S/C16H22N4OS/c1-12(2)10-13-11-14(20(3)19-13)16(21)18-8-9-22-15-6-4-5-7-17-15/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)
• InChIKey: SIJGZDAQRLUSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[2-(pyridin-2-ylthio)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.431509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5022957
• LogD (pH = 7.4): 2.5059085
• Log P: 2.5059547
• 摩尔折射率: 102.3897 cm^3
• 极化性: 34.46394 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7