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

• ChemBase编号: 760771
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H25N5O3S/c1-14-17(20(27)22-9-5-11-30-4)13-24-26(14)21-23-10-8-18(25-21)16-12-15(28-2)6-7-19(16)29-3/h6-8,10,12-13H,5,9,11H2,1-4H3,(H,22,27)
• InChIKey: NGCTZNXWUALGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.814178
• LogD (pH = 7.4): 2.8141868
• Log P: 2.814187
• 摩尔折射率: 119.6827 cm^3
• 极化性: 45.97507 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.73
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6