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

• ChemBase编号: 596095
• 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)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C23H27FN6O/c1-15(2)21-18(22(31)29-12-10-16(14-29)28(3)4)13-26-30(21)23-25-11-9-20(27-23)17-7-5-6-8-19(17)24/h5-9,11,13,15-16H,10,12,14H2,1-4H3
• InChIKey: GXNWQVVOACIULY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24580353
• LogD (pH = 7.4): 1.91614
• Log P: 3.342013
• 摩尔折射率: 119.6134 cm^3
• 极化性: 45.69374 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3