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

• ChemBase编号: 830137
• 分子式: C20H25N5O2S2
• 平均质量: 431.5748
• 单一同位素质量: 431.14496707
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCCCSC
• InChI: InChI=1S/C20H25N5O2S2/c1-13-10-15(14(2)29-13)17-6-8-22-20(24-17)25-18(12-27-3)16(11-23-25)19(26)21-7-5-9-28-4/h6,8,10-11H,5,7,9,12H2,1-4H3,(H,21,26)
• InChIKey: KTPMLKGCJLJDQG-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-(methoxymethyl)-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.041917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.797908
• LogD (pH = 7.4): 3.7979088
• Log P: 3.7979097
• 摩尔折射率: 120.2696 cm^3
• 极化性: 45.73069 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.4
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7