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

• ChemBase编号: 749922
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c2c(C(NC(=O)c3cc(n[nH]3)C(=O)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C22H25N5O2/c1-13-7-5-6-8-19(13)27-20-11-22(3,4)10-18(15(20)12-23-27)24-21(29)17-9-16(14(2)28)25-26-17/h5-9,12,18H,10-11H2,1-4H3,(H,24,29)(H,25,26)
• InChIKey: SOLGVKPDHGZJCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8587604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8769846
• LogD (pH = 7.4): 2.752984
• Log P: 2.878911
• 摩尔折射率: 112.8813 cm^3
• 极化性: 42.39593 Å^3
• 极化表面积: 92.67 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: 2
• Log P: 2.13
• LOG S: -3.87
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4