4-methoxy-3-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 533636
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1[nH]cc(c1)CCNC(=O)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C14H17N3O2/c1-10-7-12(3-4-13(10)19-2)14(18)15-6-5-11-8-16-17-9-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: QIYYXQVZDVMNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-methoxy-3-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 4-methoxy-3-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.240763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7204894
• LogD (pH = 7.4): 1.7206287
• Log P: 1.7206306
• 摩尔折射率: 74.5925 cm^3
• 极化性: 27.532673 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: 1.6
• LOG S: -2.46
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5