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

• ChemBase编号: 352191
• 分子式: C25H31FN6O
• 平均质量: 450.5516432
• 单一同位素质量: 450.25433786
• SMILES: n1(c2nc(c(cn2)C)c2ccc(cc2)F)c(c(cn1)C(=O)NCCC1N(CCC1)C)C(C)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C25H31FN6O/c1-16(2)23-21(24(33)27-12-11-20-6-5-13-31(20)4)15-29-32(23)25-28-14-17(3)22(30-25)18-7-9-19(26)10-8-18/h7-10,14-16,20H,5-6,11-13H2,1-4H3,(H,27,33)
• InChIKey: NSMAIYLIIXPYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.893685
• LogD (pH = 7.4): 2.3402767
• Log P: 4.2090807
• 摩尔折射率: 129.2679 cm^3
• 极化性: 49.28808 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: 3.67
• LOG S: -6.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6