2-(4,5-dichloro-1H-imidazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 550363
• 分子式: C17H17Cl2N5O
• 平均质量: 378.25578
• 单一同位素质量: 377.08101555
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)Cn1c(c(nc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccc1)C(C)C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C17H17Cl2N5O/c1-11(2)13-8-14(24(22-13)12-6-4-3-5-7-12)21-15(25)9-23-10-20-16(18)17(23)19/h3-8,10-11H,9H2,1-2H3,(H,21,25)
• InChIKey: BVUZAAHJYHGKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N-(5-isopropyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.775398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.682455
• LogD (pH = 7.4): 3.6839945
• Log P: 3.684016
• 摩尔折射率: 100.3513 cm^3
• 极化性: 38.04492 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.18
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5