1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(furan-2-yl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 537524
• 分子式: C25H19FN6O2
• 平均质量: 454.4557632
• 单一同位素质量: 454.1553521
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)c1occc1)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C25H19FN6O2/c1-16-6-4-7-17(30-16)14-28-24(33)19-15-29-32(23(19)22-10-5-13-34-22)25-27-12-11-21(31-25)18-8-2-3-9-20(18)26/h2-13,15H,14H2,1H3,(H,28,33)
• InChIKey: PXWJNNUPDWFUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(furan-2-yl)-N-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(furan-2-yl)-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(2-furyl)-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.243877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3252013
• LogD (pH = 7.4): 3.410345
• Log P: 3.4115498
• 摩尔折射率: 123.9153 cm^3
• 极化性: 48.52314 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.77
• LOG S: -7.13
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6