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

• ChemBase编号: 552428
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)Cn1ncc2c1cccc2Cl
• Canonical SMILES: O=C(Cn1ncc2c1cccc2Cl)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H18ClN5O/c1-13-19(14-7-4-3-5-8-14)20(25(2)24-13)23-18(27)12-26-17-10-6-9-16(21)15(17)11-22-26/h3-11H,12H2,1-2H3,(H,23,27)
• InChIKey: UGCUJVUVWKRNDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2317145
• LogD (pH = 7.4): 3.2320547
• Log P: 3.2320602
• 摩尔折射率: 128.3402 cm^3
• 极化性: 42.281265 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4