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

• ChemBase编号: 402024
• 分子式: C24H31FN6O
• 平均质量: 438.5409432
• 单一同位素质量: 438.25433786
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C)CCN(C)C
• InChI: InChI=1S/C24H31FN6O/c1-7-30(13-12-29(5)6)23(32)20-15-27-31(22(20)16(2)3)24-26-14-17(4)21(28-24)18-8-10-19(25)11-9-18/h8-11,14-16H,7,12-13H2,1-6H3
• InChIKey: MJDXOXVXHJGDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-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): 1.4097186
• LogD (pH = 7.4): 3.1651068
• Log P: 4.2640405
• 摩尔折射率: 126.8366 cm^3
• 极化性: 48.174595 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5