N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 631282
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c2c(n(n1)C)CCC(=O)C2)C(=O)N(C(C(C)C)C)Cc1occc1
• Canonical SMILES: O=C1CCc2c(C1)c(nn2C)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C19H25N3O3/c1-12(2)13(3)22(11-15-6-5-9-25-15)19(24)18-16-10-14(23)7-8-17(16)21(4)20-18/h5-6,9,12-13H,7-8,10-11H2,1-4H3
• InChIKey: UVVTUNLSQXSICI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-N-(3-methylbutan-2-yl)-5-oxo-6,7-dihydro-4H-indazole-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-1-methyl-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117792
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.567676
• LogD (pH = 7.4): 2.5676758
• Log P: 2.5676768
• 摩尔折射率: 106.7828 cm^3
• 极化性: 35.976856 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.06
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5