5-(1-{[(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase编号: 479815
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)Cn1ncc(c2oc(C(=O)N)cc2)c1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cn1ncc(c1)c1ccc(o1)C(=O)N)C
• InChI: InChI=1S/C17H20N6O3/c1-4-12-10(2)17(22(3)21-12)20-15(24)9-23-8-11(7-19-23)13-5-6-14(26-13)16(18)25/h5-8H,4,9H2,1-3H3,(H2,18,25)(H,20,24)
• InChIKey: FZEHRBSVZLHVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC传统名: 5-(1-{[(5-ethyl-2,4-dimethylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)furan-2-carboxamide
• 别名: 5-(1-{2-[(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.437538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6534979
• LogD (pH = 7.4): 0.65397674
• Log P: 0.653983
• 摩尔折射率: 118.2226 cm^3
• 极化性: 36.25663 Å^3
• 极化表面积: 120.97 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: 2
• Log P: -0.003
• LOG S: -3.11
• 极化表面积: 120.97 Å^2
• 可自由旋转的化学键: 6