1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 660896
• 分子式: C22H19FN6O
• 平均质量: 402.4242632
• 单一同位素质量: 402.16043748
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)NCCc1cccnc1
• InChI: InChI=1S/C22H19FN6O/c1-15-18(21(30)25-11-8-16-5-4-10-24-13-16)14-27-29(15)22-26-12-9-20(28-22)17-6-2-3-7-19(17)23/h2-7,9-10,12-14H,8,11H2,1H3,(H,25,30)
• InChIKey: CYYUKYSSIKFRHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9685566
• LogD (pH = 7.4): 3.0581512
• Log P: 3.0594573
• 摩尔折射率: 112.3461 cm^3
• 极化性: 42.543636 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.34
• LOG S: -6.01
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6