5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 545490
• 分子式: C23H25FN6O2
• 平均质量: 436.4820032
• 单一同位素质量: 436.20230229
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)NCCN1CCOCC1
• InChI: InChI=1S/C23H25FN6O2/c24-19-4-2-1-3-17(19)20-7-8-26-23(28-20)30-21(16-5-6-16)18(15-27-30)22(31)25-9-10-29-11-13-32-14-12-29/h1-4,7-8,15-16H,5-6,9-14H2,(H,25,31)
• InChIKey: XWUHFZAXPSGGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9491172
• LogD (pH = 7.4): 2.4746647
• Log P: 2.4879086
• 摩尔折射率: 119.4224 cm^3
• 极化性: 45.67407 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.44
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7