1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 658848
• 分子式: C22H25FN6O
• 平均质量: 408.4719032
• 单一同位素质量: 408.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C22H25FN6O/c1-15-18(21(30)28(3)16-9-12-27(2)13-10-16)14-25-29(15)22-24-11-8-20(26-22)17-6-4-5-7-19(17)23/h4-8,11,14,16H,9-10,12-13H2,1-3H3
• InChIKey: IKUUKAAAUHNYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N,5-dimethyl-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): -0.35515526
• LogD (pH = 7.4): 1.3972735
• Log P: 2.5144775
• 摩尔折射率: 115.4832 cm^3
• 极化性: 43.854584 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.09
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4