5-cyclopropyl-N-(2-hydroxyethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 640658
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)C(C)C
• InChI: InChI=1S/C21H25N5O2S/c1-13(2)25(8-9-27)20(28)16-12-23-26(19(16)15-6-7-15)21-22-11-14(3)18(24-21)17-5-4-10-29-17/h4-5,10-13,15,27H,6-9H2,1-3H3
• InChIKey: VFTRSVLWNGQAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1425824
• LogD (pH = 7.4): 3.142589
• Log P: 3.142589
• 摩尔折射率: 114.3999 cm^3
• 极化性: 43.725403 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 2.79
• LOG S: -5.3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6