1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 553672
• 分子式: C27H23FN6O
• 平均质量: 466.5095232
• 单一同位素质量: 466.19173761
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C27H23FN6O/c1-17-14-30-27(32-25(17)19-9-11-21(28)12-10-19)34-18(2)23(15-31-34)26(35)33(3)16-20-6-4-8-24-22(20)7-5-13-29-24/h4-15H,16H2,1-3H3
• InChIKey: ROLNARHPMWCZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N,5-dimethyl-N-(5-quinolinylmethyl)-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): 4.865128
• LogD (pH = 7.4): 4.8829875
• Log P: 4.8832207
• 摩尔折射率: 133.6072 cm^3
• 极化性: 51.811977 Å^3
• 极化表面积: 76.8 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: 3.91
• LOG S: -6.06
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5