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

• ChemBase编号: 698869
• 分子式: C25H31FN6O
• 平均质量: 450.5516432
• 单一同位素质量: 450.25433786
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)CCN(CC)CC
• InChI: InChI=1S/C25H31FN6O/c1-4-30(5-2)15-16-31(6-3)24(33)20-17-28-32(23(20)18-11-12-18)25-27-14-13-22(29-25)19-9-7-8-10-21(19)26/h7-10,13-14,17-18H,4-6,11-12,15-16H2,1-3H3
• InChIKey: HQSHYROKCSHFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)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): 0.7933074
• LogD (pH = 7.4): 2.3808014
• Log P: 4.0005093
• 摩尔折射率: 129.4904 cm^3
• 极化性: 49.37521 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.56
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6