N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 648727
• 分子式: C24H31FN6O
• 平均质量: 438.5409432
• 单一同位素质量: 438.25433786
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)(C)C)C
• InChI: InChI=1S/C24H31FN6O/c1-16(2)21-18(22(32)27-14-24(3,4)15-30(5)6)13-28-31(21)23-26-12-11-20(29-23)17-9-7-8-10-19(17)25/h7-13,16H,14-15H2,1-6H3,(H,27,32)
• InChIKey: SCYKEQPQAHPONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8708047
• LogD (pH = 7.4): 2.2883837
• Log P: 4.20177
• 摩尔折射率: 125.7748 cm^3
• 极化性: 48.262283 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.86
• LOG S: -4.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6