2-methoxy-N-{4-[4-(1H-pyrazol-5-yl)phenyl]phenyl}acetamide

• ChemBase编号: 659094
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1([nH]ncc1)c1ccc(c2ccc(NC(=O)COC)cc2)cc1
• Canonical SMILES: COCC(=O)Nc1ccc(cc1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H17N3O2/c1-23-12-18(22)20-16-8-6-14(7-9-16)13-2-4-15(5-3-13)17-10-11-19-21-17/h2-11H,12H2,1H3,(H,19,21)(H,20,22)
• InChIKey: VXVNNBPVJVQIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{4-[4-(1H-pyrazol-5-yl)phenyl]phenyl}acetamide
• IUPAC传统名: 2-methoxy-N-{4-[4-(2H-pyrazol-3-yl)phenyl]phenyl}acetamide
• 别名: 2-methoxy-N-[4'-(1H-pyrazol-5-yl)biphenyl-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.994356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5553062
• LogD (pH = 7.4): 2.5554576
• Log P: 2.5554705
• 摩尔折射率: 91.2117 cm^3
• 极化性: 36.48953 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.89
• LOG S: -3.91
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5