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

• ChemBase编号: 816816
• 分子式: C23H25FN6O
• 平均质量: 420.4826032
• 单一同位素质量: 420.20738767
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1F)C
• InChI: InChI=1S/C23H25FN6O/c1-28(2)16-10-12-29(14-16)22(31)18-13-26-30(21(18)15-7-8-15)23-25-11-9-20(27-23)17-5-3-4-6-19(17)24/h3-6,9,11,13,15-16H,7-8,10,12,14H2,1-2H3
• InChIKey: ZETSBZQELHMWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{5-cyclopropyl-1-[4-(2-fluorophenyl)pyrimidin-2-yl]pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-({5-cyclopropyl-1-[4-(2-fluorophenyl)-2-pyrimidinyl]-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): -0.2179219
• LogD (pH = 7.4): 1.452414
• Log P: 2.878287
• 摩尔折射率: 117.8112 cm^3
• 极化性: 44.967545 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: 2.6
• LOG S: -3.97
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4