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

• ChemBase编号: 774532
• 分子式: C24H27FN6O
• 平均质量: 434.5091832
• 单一同位素质量: 434.22303773
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C24H27FN6O/c1-2-30-13-5-6-17(30)14-27-23(32)19-15-28-31(22(19)16-9-10-16)24-26-12-11-21(29-24)18-7-3-4-8-20(18)25/h3-4,7-8,11-12,15-17H,2,5-6,9-10,13-14H2,1H3,(H,27,32)
• InChIKey: FESXOTOJFWSPHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.470345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65754133
• LogD (pH = 7.4): 2.4096391
• Log P: 3.5287817
• 摩尔折射率: 122.3077 cm^3
• 极化性: 46.80756 Å^3
• 极化表面积: 75.94 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: 3.47
• LOG S: -5.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6