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

• ChemBase编号: 770261
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CNC)(C)C
• Canonical SMILES: CNCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O/c1-13-5-7-14(8-6-13)23-17-10-19(2,3)9-16(15(17)11-21-23)22-18(24)12-20-4/h5-8,11,16,20H,9-10,12H2,1-4H3,(H,22,24)
• InChIKey: KOYWMAKOTVIYPU-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-(methylamino)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylamino)acetamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 14.132233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6053533
• LogD (pH = 7.4): 0.95159394
• Log P: 2.365504
• 摩尔折射率: 96.7494 cm^3
• 极化性: 37.674026 Å^3
• 极化表面积: 58.95 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: 3.51
• LOG S: -4.58
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4