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

• ChemBase编号: 629584
• 分子式: C26H27FN6OS
• 平均质量: 490.5955832
• 单一同位素质量: 490.19510873
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C26H27FN6OS/c1-17-15-28-26(30-23(17)18-6-8-19(27)9-7-18)33-24(22-5-4-14-35-22)21(16-29-33)25(34)32(3)20-10-12-31(2)13-11-20/h4-9,14-16,20H,10-13H2,1-3H3
• InChIKey: LNPIETHNJJRHCO-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-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)-5-(2-thienyl)-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): 1.3245444
• LogD (pH = 7.4): 3.081045
• Log P: 4.172712
• 摩尔折射率: 137.2783 cm^3
• 极化性: 53.45399 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: 3.59
• LOG S: -5.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5