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

• ChemBase编号: 445119
• 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(oc(c1)C)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H25N3O2/c1-13-8-14(2)10-17(9-13)25-21-7-5-6-20(19(21)12-23-25)24-22(26)18-11-15(3)27-16(18)4/h8-12,20H,5-7H2,1-4H3,(H,24,26)
• InChIKey: VXYDMAWBHRLVPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592599
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1768703
• LogD (pH = 7.4): 4.1769505
• Log P: 4.1769514
• 摩尔折射率: 108.1159 cm^3
• 极化性: 40.311718 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: 4.46
• LOG S: -7.1
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3