N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 757595
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(c2c(cn1)C(NC(=O)C(=O)c1occc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C(=O)c1ccco1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H21N3O3/c1-13-6-3-8-17(14(13)2)24-18-9-4-7-16(15(18)12-22-24)23-21(26)20(25)19-10-5-11-27-19/h3,5-6,8,10-12,16H,4,7,9H2,1-2H3,(H,23,26)
• InChIKey: WKKNFOKEBZLTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.724845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.557408
• LogD (pH = 7.4): 3.5574694
• Log P: 3.5574884
• 摩尔折射率: 102.6355 cm^3
• 极化性: 38.895035 Å^3
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.68
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4