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

• ChemBase编号: 413232
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)Cn1ncc2c1cccc2)(C)C
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C25H27N5O/c1-17-8-10-19(11-9-17)30-23-13-25(2,3)12-21(20(23)15-27-30)28-24(31)16-29-22-7-5-4-6-18(22)14-26-29/h4-11,14-15,21H,12-13,16H2,1-3H3,(H,28,31)
• InChIKey: UCBOYPQWPRDHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-1-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(indazol-1-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.752592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.978279
• LogD (pH = 7.4): 3.978365
• Log P: 3.9783664
• 摩尔折射率: 133.3451 cm^3
• 极化性: 48.239418 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: 4.96
• LOG S: -7.3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4