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

• ChemBase编号: 585304
• 分子式: C23H27FN6O2
• 平均质量: 438.4978832
• 单一同位素质量: 438.21795235
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CC(c1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCCN1CCOCC1)C
• InChI: InChI=1S/C23H27FN6O2/c1-16(2)21-18(22(31)25-9-10-29-11-13-32-14-12-29)15-27-30(21)23-26-8-7-20(28-23)17-5-3-4-6-19(17)24/h3-8,15-16H,9-14H2,1-2H3,(H,25,31)
• InChIKey: CRMQPQVUEGJELE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.492032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4116023
• LogD (pH = 7.4): 2.938338
• Log P: 2.9516346
• 摩尔折射率: 121.2246 cm^3
• 极化性: 46.397076 Å^3
• 极化表面积: 85.17 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.23
• 极化表面积: 85.17 Å^2