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

• ChemBase编号: 820563
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(cc(o1)C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1oc(c(c1)C)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H25N3O2/c1-13-7-5-9-19(16(13)4)25-20-10-6-8-18(17(20)12-23-25)24-22(26)21-14(2)11-15(3)27-21/h5,7,9,11-12,18H,6,8,10H2,1-4H3,(H,24,26)
• InChIKey: HOCVJGBYFJYMMP-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]-3,5-dimethylfuran-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethylfuran-2-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.914224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4107323
• LogD (pH = 7.4): 4.4108114
• Log P: 4.4108124
• 摩尔折射率: 107.8849 cm^3
• 极化性: 40.31249 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.99
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3