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

• ChemBase编号: 467577
• 分子式: C23H27FN6O
• 平均质量: 422.4984832
• 单一同位素质量: 422.22303773
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)CC
• InChI: InChI=1S/C23H27FN6O/c1-3-29(4-2)14-13-25-22(31)18-15-27-30(21(18)16-9-10-16)23-26-12-11-20(28-23)17-7-5-6-8-19(17)24/h5-8,11-12,15-16H,3-4,9-10,13-14H2,1-2H3,(H,25,31)
• InChIKey: PNVWURPEMFQVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19858535
• LogD (pH = 7.4): 1.771933
• Log P: 3.420025
• 摩尔折射率: 119.8451 cm^3
• 极化性: 45.69368 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.26
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6