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

• ChemBase编号: 717032
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)Cc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H28N4O/c1-17-11-12-20(13-18(17)2)30-25-10-6-8-23(22(25)15-27-30)28-26(31)14-19-16-29(3)24-9-5-4-7-21(19)24/h4-5,7,9,11-13,15-16,23H,6,8,10,14H2,1-3H3,(H,28,31)
• InChIKey: ITUHNDBUVIVRAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(1-methylindol-3-yl)acetamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.585473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.940106
• LogD (pH = 7.4): 4.9401855
• Log P: 4.9401865
• 摩尔折射率: 125.3377 cm^3
• 极化性: 48.9947 Å^3
• 极化表面积: 51.85 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: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -7.99
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4