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

• ChemBase编号: 765664
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1cc(n[nH]1)C(=O)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H27N5O2/c1-14(29)19-12-20(27-26-19)22(30)25-18-6-5-7-21-17(18)13-24-28(21)16-10-8-15(9-11-16)23(2,3)4/h8-13,18H,5-7H2,1-4H3,(H,25,30)(H,26,27)
• InChIKey: NQZQYUBHRVLKLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8587766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.321548
• LogD (pH = 7.4): 3.1975567
• Log P: 3.3234797
• 摩尔折射率: 117.4823 cm^3
• 极化性: 44.233204 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.56
• LOG S: -7.15
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5