4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

• ChemBase编号: 408984
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC2Cc3c([nH]nc3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H21N5O/c1-12-9-13(2)24(23-12)17-6-3-14(4-7-17)19(25)21-16-5-8-18-15(10-16)11-20-22-18/h3-4,6-7,9,11,16H,5,8,10H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: RFGYHXATFWUZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.316713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0885189
• LogD (pH = 7.4): 2.0899298
• Log P: 2.0899484
• 摩尔折射率: 98.8033 cm^3
• 极化性: 36.79627 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.6
• LOG S: -3.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3