N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 555071
• 分子式: C28H23FN4O3S
• 平均质量: 514.5706232
• 单一同位素质量: 514.14748984
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1sccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc(nn1C)C)Cc1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C28H23FN4O3S/c1-17-10-23(32(2)31-17)28(34)33(14-18-5-8-24-25(11-18)36-16-35-24)15-20-12-19-6-7-21(29)13-22(19)30-27(20)26-4-3-9-37-26/h3-13H,14-16H2,1-2H3
• InChIKey: JXBJBVKSFGHEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(thiophen-2-yl)quinolin-3-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-fluoro-2-(2-thienyl)-3-quinolinyl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.932996
• LogD (pH = 7.4): 4.9332266
• Log P: 4.9332294
• 摩尔折射率: 149.0861 cm^3
• 极化性: 54.70255 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.35
• LOG S: -6.44
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6