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

• ChemBase编号: 758578
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)C(C)C
• InChI: InChI=1S/C21H27N5O2S/c1-13(2)25(9-10-28-6)20(27)18-12-23-26(15(18)4)21-22-8-7-19(24-21)17-11-14(3)29-16(17)5/h7-8,11-13H,9-10H2,1-6H3
• InChIKey: FNSOWRFTAJBFBK-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-methoxyethyl)-5-methyl-N-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-isopropyl-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-isopropyl-N-(2-methoxyethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1435313
• LogD (pH = 7.4): 4.1435404
• Log P: 4.1435404
• 摩尔折射率: 117.245 cm^3
• 极化性: 44.433533 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.8
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5