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

• ChemBase编号: 482788
• 分子式: C26H21FN6O2
• 平均质量: 468.4823432
• 单一同位素质量: 468.17100216
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)c1occc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1c1ccco1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C26H21FN6O2/c1-17-14-30-26(32-23(17)19-6-8-20(27)9-7-19)33-24(22-5-3-13-35-22)21(16-31-33)25(34)29-12-10-18-4-2-11-28-15-18/h2-9,11,13-16H,10,12H2,1H3,(H,29,34)
• InChIKey: MOPHNFYMVRLYJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.396093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.909898
• LogD (pH = 7.4): 3.9994845
• Log P: 4.0007906
• 摩尔折射率: 129.6422 cm^3
• 极化性: 50.354424 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.6
• LOG S: -7.41
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7