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

• ChemBase编号: 492815
• 分子式: C24H29FN6O
• 平均质量: 436.5250632
• 单一同位素质量: 436.2386878
• SMILES: n1(c(c(cn1)C(=O)NCC(CN(C)C)(C)C)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CN(CC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)(C)C)C
• InChI: InChI=1S/C24H29FN6O/c1-24(2,15-30(3)4)14-27-22(32)18-13-28-31(21(18)16-9-10-16)23-26-12-11-20(29-23)17-7-5-6-8-19(17)25/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H,27,32)
• InChIKey: MINXSFYRQYVDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.48389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4070793
• LogD (pH = 7.4): 1.8246578
• Log P: 3.738044
• 摩尔折射率: 123.9726 cm^3
• 极化性: 47.534298 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: 3.37
• LOG S: -5.18
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7