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

• ChemBase编号: 756674
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCC(CC)O
• InChI: InChI=1S/C20H25N5O3S/c1-5-14(26)9-22-19(27)16-10-23-25(18(16)11-28-4)20-21-7-6-17(24-20)15-8-12(2)29-13(15)3/h6-8,10,14,26H,5,9,11H2,1-4H3,(H,22,27)
• InChIKey: UVHBUWKMLQDQAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.001065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0386672
• LogD (pH = 7.4): 3.038668
• Log P: 3.0386689
• 摩尔折射率: 113.6674 cm^3
• 极化性: 43.30571 Å^3
• 极化表面积: 102.16 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: 7
• 质子供体: 2
• Log P: 1.76
• LOG S: -5.36
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6