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

• ChemBase编号: 537110
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CN1CCCCC1)(C)C
• Canonical SMILES: O=C(CN1CCCCC1)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C23H32N4O/c1-17-7-9-18(10-8-17)27-21-14-23(2,3)13-20(19(21)15-24-27)25-22(28)16-26-11-5-4-6-12-26/h7-10,15,20H,4-6,11-14,16H2,1-3H3,(H,25,28)
• InChIKey: YJZSWSDWKMJVBS-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-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(piperidin-1-yl)acetamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.172783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.627789
• LogD (pH = 7.4): 3.2565265
• Log P: 3.5989182
• 摩尔折射率: 114.1861 cm^3
• 极化性: 44.3182 Å^3
• 极化表面积: 50.16 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: 4.87
• LOG S: -5.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4