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

• ChemBase编号: 640108
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: n1(c2c(C(NC(=O)Cc3n[nH]c4c3cccc4)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C25H27N5O/c1-16-8-4-7-11-22(16)30-23-14-25(2,3)13-21(18(23)15-26-30)27-24(31)12-20-17-9-5-6-10-19(17)28-29-20/h4-11,15,21H,12-14H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: LKVRMTNFKASPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-3-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(1H-indazol-3-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-indazol-3-yl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -6.84
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 4.54

JChem

• 摩尔折射率: 122.9801 cm^3
• 极化性: 48.23969 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.711351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4002223
• LogD (pH = 7.4): 4.400284
• Log P: 4.4003057