2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase编号: 778549
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H18ClN5O/c1-9(5-12-6-10(2)21-22-12)18-16(23)8-15-19-13-4-3-11(17)7-14(13)20-15/h3-4,6-7,9H,5,8H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: PZAFLAYRJHPEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• 别名: 2-(5-chloro-1H-benzimidazol-2-yl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.524099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7420893
• LogD (pH = 7.4): 1.8502672
• Log P: 1.8521385
• 摩尔折射率: 89.3302 cm^3
• 极化性: 35.090942 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.91
• LOG S: -3.25
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5