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

• ChemBase编号: 640453
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c2nc(c3sccc3)c(cn2)C)c(c(cn1)C(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)C
• InChI: InChI=1S/C19H23N5OS/c1-12(2)7-8-20-18(25)15-11-22-24(14(15)4)19-21-10-13(3)17(23-19)16-6-5-9-26-16/h5-6,9-12H,7-8H2,1-4H3,(H,20,25)
• InChIKey: GHTNFCNQZUHGFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.022772
• LogD (pH = 7.4): 4.0227804
• Log P: 4.022781
• 摩尔折射率: 105.2723 cm^3
• 极化性: 40.143196 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.18
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5