2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

• ChemBase编号: 583611
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(c(c1C)CC(=O)NC1Cc2c([nH]nc2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H23N5O/c1-13-18(14(2)25(24-13)17-6-4-3-5-7-17)11-20(26)22-16-8-9-19-15(10-16)12-21-23-19/h3-7,12,16H,8-11H2,1-2H3,(H,21,23)(H,22,26)
• InChIKey: YZBVRSJBTNKWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.315523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0690973
• LogD (pH = 7.4): 2.0701005
• Log P: 2.0701137
• 摩尔折射率: 102.8547 cm^3
• 极化性: 38.854446 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4