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

• ChemBase编号: 332322
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c[nH]c3c1cccc3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H26N4O/c1-16-10-17(2)12-19(11-16)29-24-9-5-8-23(21(24)15-27-29)28-25(30)13-18-14-26-22-7-4-3-6-20(18)22/h3-4,6-7,10-12,14-15,23,26H,5,8-9,13H2,1-2H3,(H,28,30)
• InChIKey: KSKKXEZBGKWGBA-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-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1H-indol-3-yl)acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.449069
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7164297
• LogD (pH = 7.4): 4.7165093
• Log P: 4.7165103
• 摩尔折射率: 120.441 cm^3
• 极化性: 47.233887 Å^3
• 极化表面积: 62.71 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: 3
• 质子供体: 2
• Log P: 4.5
• LOG S: -7.29
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4