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

• ChemBase编号: 457898
• 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)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)CC
• InChI: InChI=1S/C23H27FN6O/c1-4-28(5-2)17-11-13-29(15-17)22(31)19-14-26-30(16(19)3)23-25-12-10-21(27-23)18-8-6-7-9-20(18)24/h6-10,12,14,17H,4-5,11,13,15H2,1-3H3
• InChIKey: TYDAINXITMFIHY-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-methyl-1H-pyrazole-4-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-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): -0.17652954
• LogD (pH = 7.4): 1.2127465
• Log P: 3.1681337
• 摩尔折射率: 120.115 cm^3
• 极化性: 45.694717 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.89
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3