2-[4-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 565622
• 分子式: C19H15F2N5O2
• 平均质量: 383.3515064
• 单一同位素质量: 383.11938119
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)Cn1ncc(c1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)Cn1ncc(c1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15F2N5O2/c20-16-4-3-13(8-17(16)21)14-9-23-25(10-14)12-19(27)24-18-5-6-22-26(18)11-15-2-1-7-28-15/h1-10H,11-12H2,(H,24,27)
• InChIKey: PXBKRMHXKPSPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(3,4-difluorophenyl)pyrazol-1-yl]-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(3,4-difluorophenyl)-1H-pyrazol-1-yl]-N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.547778
• LogD (pH = 7.4): 2.5478888
• Log P: 2.5478911
• 摩尔折射率: 120.0525 cm^3
• 极化性: 36.981293 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.42
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6