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

• ChemBase编号: 513543
• 分子式: C25H31FN6O
• 平均质量: 450.5516432
• 单一同位素质量: 450.25433786
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C25H31FN6O/c1-16(2)23-21(24(33)31(5)20-10-12-30(4)13-11-20)15-28-32(23)25-27-14-17(3)22(29-25)18-6-8-19(26)9-7-18/h6-9,14-16,20H,10-13H2,1-5H3
• InChIKey: GLPGMAYJTUECIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0484805
• LogD (pH = 7.4): 2.8014517
• Log P: 3.915394
• 摩尔折射率: 129.52 cm^3
• 极化性: 49.287952 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.21
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4