4-methoxy-N-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzamide

• ChemBase编号: 665061
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(cc(C(=O)NC)ccc1OC)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: COc1ccc(cc1c1cccc(c1)c1cc[nH]n1)C(=O)NC
• InChI: InChI=1S/C18H17N3O2/c1-19-18(22)14-6-7-17(23-2)15(11-14)12-4-3-5-13(10-12)16-8-9-20-21-16/h3-11H,1-2H3,(H,19,22)(H,20,21)
• InChIKey: ICTDKHCHVPLXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzamide
• IUPAC传统名: 4-methoxy-N-methyl-3-[3-(1H-pyrazol-3-yl)phenyl]benzamide
• 别名: 6-methoxy-N-methyl-3'-(1H-pyrazol-3-yl)-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.655275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.874206
• LogD (pH = 7.4): 2.8743737
• Log P: 2.874376
• 摩尔折射率: 90.0841 cm^3
• 极化性: 36.27173 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.59
• LOG S: -3.65
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4