1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 729950
• 分子式: C23H21FN6O
• 平均质量: 416.4508432
• 单一同位素质量: 416.17608754
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F)CCc1ccccn1
• InChI: InChI=1S/C23H21FN6O/c1-16-19(22(31)29(2)14-11-17-7-5-6-12-25-17)15-27-30(16)23-26-13-10-21(28-23)18-8-3-4-9-20(18)24/h3-10,12-13,15H,11,14H2,1-2H3
• InChIKey: OQKBASSZWJNFHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-N,5-dimethyl-N-[2-(pyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-N,5-dimethyl-N-[2-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2689748
• LogD (pH = 7.4): 3.3123722
• Log P: 3.3129566
• 摩尔折射率: 116.665 cm^3
• 极化性: 44.383945 Å^3
• 极化表面积: 76.8 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: 2.23
• LOG S: -5.46
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6