5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 346794
• 分子式: C20H23N5OS2
• 平均质量: 413.55952
• 单一同位素质量: 413.13440238
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C20H23N5OS2/c1-13-11-22-20(24-17(13)16-5-3-10-28-16)25-18(14-6-7-14)15(12-23-25)19(26)21-8-4-9-27-2/h3,5,10-12,14H,4,6-9H2,1-2H3,(H,21,26)
• InChIKey: BCWZYUITKFSJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8438616
• LogD (pH = 7.4): 3.843868
• Log P: 3.8438685
• 摩尔折射率: 115.8808 cm^3
• 极化性: 44.31785 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -7.23
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7