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

• ChemBase编号: 339923
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: n1(c2c(cn1)C(NC(=O)C1CCC1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(C1CCC1)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H25N3O/c1-13-9-14(2)11-16(10-13)23-19-8-4-7-18(17(19)12-21-23)22-20(24)15-5-3-6-15/h9-12,15,18H,3-8H2,1-2H3,(H,22,24)
• InChIKey: HJPAZXOAIHJPLB-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]cyclobutanecarboxamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclobutanecarboxamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.555248
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.007693
• LogD (pH = 7.4): 4.0077724
• Log P: 4.0077734
• 摩尔折射率: 96.6328 cm^3
• 极化性: 37.183 Å^3
• 极化表面积: 46.92 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.83
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3