N-{1-[4-({[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}carbamoyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide

• ChemBase编号: 500438
• 分子式: C27H23FN6O3
• 平均质量: 498.5083232
• 单一同位素质量: 498.18156685
• SMILES: n1(nc(c(c1C)CNC(=O)c1ccc(n2ncc(c2)NC(=O)c2cocc2)cc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1)C
• InChI: InChI=1S/C27H23FN6O3/c1-17-25(18(2)34(32-17)24-9-5-21(28)6-10-24)14-29-26(35)19-3-7-23(8-4-19)33-15-22(13-30-33)31-27(36)20-11-12-37-16-20/h3-13,15-16H,14H2,1-2H3,(H,29,35)(H,31,36)
• InChIKey: OAYRYDSJQSLLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-({[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}carbamoyl)phenyl]-1H-pyrazol-4-yl}furan-3-carboxamide
• IUPAC传统名: N-{1-[4-({[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}carbamoyl)phenyl]pyrazol-4-yl}furan-3-carboxamide
• 别名: N-(1-{4-[({[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}amino)carbonyl]phenyl}-1H-pyrazol-4-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.444154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6485996
• LogD (pH = 7.4): 3.6494217
• Log P: 3.649436
• 摩尔折射率: 139.3736 cm^3
• 极化性: 51.423046 Å^3
• 极化表面积: 106.98 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: 2
• Log P: 4.06
• LOG S: -8.13
• 极化表面积: 106.98 Å^2
• 可自由旋转的化学键: 7