4-({3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-5-ethylfuran-2-carboxamide

• ChemBase编号: 329275
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(cc(oc1CC)C(=O)N)Cn1nc(cc1)c1cc(c2nc(cnc2C)C)ccc1
• Canonical SMILES: CCc1oc(cc1Cn1ccc(n1)c1cccc(c1)c1nc(C)cnc1C)C(=O)N
• InChI: InChI=1S/C23H23N5O2/c1-4-20-18(11-21(30-20)23(24)29)13-28-9-8-19(27-28)16-6-5-7-17(10-16)22-15(3)25-12-14(2)26-22/h5-12H,4,13H2,1-3H3,(H2,24,29)
• InChIKey: LCAPSMSCWNQMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)-5-ethylfuran-2-carboxamide
• IUPAC传统名: 4-({3-[3-(3,6-dimethylpyrazin-2-yl)phenyl]pyrazol-1-yl}methyl)-5-ethylfuran-2-carboxamide
• 别名: 4-({3-[3-(3,6-dimethyl-2-pyrazinyl)phenyl]-1H-pyrazol-1-yl}methyl)-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.819671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.651966
• LogD (pH = 7.4): 2.652095
• Log P: 2.6520965
• 摩尔折射率: 125.1146 cm^3
• 极化性: 45.445457 Å^3
• 极化表面积: 99.83 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.8
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6