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

• ChemBase编号: 403236
• 分子式: C23H27FN6O
• 平均质量: 422.4984832
• 单一同位素质量: 422.22303773
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)CCN(C)C
• InChI: InChI=1S/C23H27FN6O/c1-4-29(14-13-28(2)3)22(31)18-15-26-30(21(18)16-9-10-16)23-25-12-11-20(27-23)17-7-5-6-8-19(17)24/h5-8,11-12,15-16H,4,9-10,13-14H2,1-3H3
• InChIKey: TZXLTZQKJPFBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-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): 0.43257192
• LogD (pH = 7.4): 2.1879594
• Log P: 3.2868931
• 摩尔折射率: 119.9932 cm^3
• 极化性: 45.693554 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: 3.28
• LOG S: -4.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6