2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 318385
• 分子式: C22H24FN5O3
• 平均质量: 425.4560632
• 单一同位素质量: 425.18631787
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)F)C
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C22H24FN5O3/c1-12-7-13(2)28(27-12)14(3)22(29)24-11-17-9-15-8-16(23)10-18(21(15)31-17)19-5-6-20(30-4)26-25-19/h5-8,10,14,17H,9,11H2,1-4H3,(H,24,29)
• InChIKey: RMXOFXGSIGHYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.0619335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.351988
• LogD (pH = 7.4): 2.3543153
• Log P: 2.354345
• 摩尔折射率: 124.9957 cm^3
• 极化性: 43.832222 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.23
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5