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

• ChemBase编号: 532595
• 分子式: C21H25N5O2S
• 平均质量: 411.5205
• 单一同位素质量: 411.17289607
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C21H25N5O2S/c1-4-25(9-10-27)20(28)17-12-23-26(19(17)15-5-6-15)21-22-8-7-18(24-21)16-11-13(2)29-14(16)3/h7-8,11-12,15,27H,4-6,9-10H2,1-3H3
• InChIKey: MNSQZUJVVBPIDQ-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-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-ethyl-N-(2-hydroxyethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-ethyl-N-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5076015
• LogD (pH = 7.4): 3.5076082
• Log P: 3.5076082
• 摩尔折射率: 115.2684 cm^3
• 极化性: 43.636383 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: 2.77
• LOG S: -5.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6