2-methoxy-N-{3-[3-(1H-pyrazol-3-yl)phenyl]phenyl}acetamide

• ChemBase编号: 371004
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(c2cc(c3cc(NC(=O)COC)ccc3)ccc2)cc[nH]1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C18H17N3O2/c1-23-12-18(22)20-16-7-3-5-14(11-16)13-4-2-6-15(10-13)17-8-9-19-21-17/h2-11H,12H2,1H3,(H,19,21)(H,20,22)
• InChIKey: PYWZDSCXFFIBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.882677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0211494
• LogD (pH = 7.4): 3.0213163
• Log P: 3.0213196
• 摩尔折射率: 90.9622 cm^3
• 极化性: 36.499638 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: 2.9
• LOG S: -3.92
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5