N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 544169
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,3)13-7-9-14(10-8-13)26-18-6-4-5-16(15(18)12-22-26)23-20(28)17-11-19(27)25-24-17/h7-12,16H,4-6H2,1-3H3,(H,23,28)(H2,24,25,27)
• InChIKey: LOWFKCCKYVIIPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1451632
• Log P: 2.3457649
• 摩尔折射率: 119.5193 cm^3
• 极化性: 41.19401 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.9570684
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7753177

Provided by Chembridge

• Log P: 2.86
• LOG S: -4.41
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3