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

• ChemBase编号: 647655
• 分子式: C21H17FN6O
• 平均质量: 388.3976832
• 单一同位素质量: 388.14478741
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)NCc1cccnc1
• InChI: InChI=1S/C21H17FN6O/c1-14-17(20(29)25-12-15-5-4-9-23-11-15)13-26-28(14)21-24-10-8-19(27-21)16-6-2-3-7-18(16)22/h2-11,13H,12H2,1H3,(H,25,29)
• InChIKey: BPJLMICSMKJKNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.495663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6982586
• LogD (pH = 7.4): 2.769782
• Log P: 2.770796
• 摩尔折射率: 107.5911 cm^3
• 极化性: 40.70239 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.21
• LOG S: -5.55
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5