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

• ChemBase编号: 473784
• 分子式: C19H23N5OS2
• 平均质量: 401.54882
• 单一同位素质量: 401.13440238
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C19H23N5OS2/c1-12-10-15(14(3)27-12)17-6-8-21-19(23-17)24-13(2)16(11-22-24)18(25)20-7-5-9-26-4/h6,8,10-11H,5,7,9H2,1-4H3,(H,20,25)
• InChIKey: XPBPJAXRNKDNJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.201684
• LogD (pH = 7.4): 4.201693
• Log P: 4.201693
• 摩尔折射率: 113.9747 cm^3
• 极化性: 43.115334 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.93
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6