N,N-diethyl-1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 827838
• 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)C(C)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)CC
• InChI: InChI=1S/C25H31FN6O/c1-5-30(6-2)18-12-14-31(16-18)24(33)20-15-28-32(23(20)17(3)4)25-27-13-11-22(29-25)19-9-7-8-10-21(19)26/h7-11,13,15,17-18H,5-6,12,14,16H2,1-4H3
• InChIKey: NJRJAKFYQTXBMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-isopropyl-1H-pyrazol-4-yl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7109675
• LogD (pH = 7.4): 2.100242
• Log P: 4.055629
• 摩尔折射率: 129.1106 cm^3
• 极化性: 49.3754 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.47
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3