N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 394606
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)ccc(c2C1)F
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H26FN5O2/c1-5-6-15-9-20(29(4)28-15)23(30)26-12-16-10-18-19(24)8-7-17(22(18)31-16)21-14(3)25-11-13(2)27-21/h7-9,11,16H,5-6,10,12H2,1-4H3,(H,26,30)
• InChIKey: DEMRRWFLJZPXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.408734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.418666
• LogD (pH = 7.4): 2.4187748
• Log P: 2.4187763
• 摩尔折射率: 126.0152 cm^3
• 极化性: 44.5991 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -7.31
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4