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

• ChemBase编号: 790211
• 分子式: C23H29FN6O
• 平均质量: 424.5143632
• 单一同位素质量: 424.2386878
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C(C)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)CC
• InChI: InChI=1S/C23H29FN6O/c1-5-29(6-2)14-13-25-22(31)18-15-27-30(21(18)16(3)4)23-26-12-11-20(28-23)17-9-7-8-10-19(17)24/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,31)
• InChIKey: QBLGEODXDQDFCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.492051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6623108
• LogD (pH = 7.4): 2.235659
• Log P: 3.883751
• 摩尔折射率: 121.6473 cm^3
• 极化性: 46.42099 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: 3.84
• LOG S: -5.05
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5