1-ethyl-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 716752
• 分子式: C25H23FN4O2
• 平均质量: 430.4741232
• 单一同位素质量: 430.18050422
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(cc(c3cc4c(nc3)cccc4)cc2F)C1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C25H23FN4O2/c1-3-30-23(8-15(2)29-30)25(31)28-14-20-11-18-10-17(12-21(26)24(18)32-20)19-9-16-6-4-5-7-22(16)27-13-19/h4-10,12-13,20H,3,11,14H2,1-2H3,(H,28,31)
• InChIKey: YJCHJOZOFZLHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.94

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.405629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5605738
• LogD (pH = 7.4): 3.5747051
• Log P: 3.5748887
• 摩尔折射率: 130.96 cm^3
• 极化性: 47.6125 Å^3
• 极化表面积: 69.04 Å^2