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

• ChemBase编号: 710333
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCSc1ccccn1
• InChI: InChI=1S/C15H20N4OS/c1-11(2)12-10-13(19(3)18-12)15(20)17-8-9-21-14-6-4-5-7-16-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)
• InChIKey: PWDMQUREONDGCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.422509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3137054
• LogD (pH = 7.4): 2.3173072
• Log P: 2.3173532
• 摩尔折射率: 97.8146 cm^3
• 极化性: 32.624317 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6