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

• ChemBase编号: 616450
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: n1(c2c(cn1)C(NC(=O)Cn1ncc3c1cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H25N5O/c1-16-10-17(2)12-19(11-16)29-23-9-5-7-21(20(23)14-26-29)27-24(30)15-28-22-8-4-3-6-18(22)13-25-28/h3-4,6,8,10-14,21H,5,7,9,15H2,1-2H3,(H,27,30)
• InChIKey: RDRJKSGGODXHEP-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-(1H-indazol-1-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(indazol-1-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.765962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9046295
• LogD (pH = 7.4): 3.90472
• Log P: 3.9047215
• 摩尔折射率: 129.3626 cm^3
• 极化性: 46.315678 Å^3
• 极化表面积: 64.74 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: 4.42
• LOG S: -7.13
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4