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

• ChemBase编号: 715447
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c(c(C(=O)NC(C)C)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C
• InChI: InChI=1S/C20H23N5OS/c1-11(2)23-19(26)16-10-22-25(18(16)14-5-6-14)20-21-8-7-17(24-20)15-9-12(3)27-13(15)4/h7-11,14H,5-6H2,1-4H3,(H,23,26)
• InChIKey: QFOPNMZLUVGYPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.606317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.390602
• LogD (pH = 7.4): 4.390609
• Log P: 4.3906093
• 摩尔折射率: 108.4982 cm^3
• 极化性: 41.165844 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4