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

• ChemBase编号: 729245
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1cc(=O)[nH][nH]1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H21N5O2/c1-11-6-7-13(8-12(11)2)24-17-5-3-4-15(14(17)10-20-24)21-19(26)16-9-18(25)23-22-16/h6-10,15H,3-5H2,1-2H3,(H,21,26)(H2,22,23,25)
• InChIKey: OMUNRJUMSYQOAQ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 4.9570684
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2571018
• LogD (pH = 7.4): 0.62694937
• Log P: 1.8275515
• 摩尔折射率: 110.9358 cm^3
• 极化性: 37.439903 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 3