3-(2-methoxyphenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide

• ChemBase编号: 659880
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(c2c(OC)cccc2)ccc1)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C21H23N3O2/c1-14(11-18-12-15(2)23-24-18)22-21(25)17-8-6-7-16(13-17)19-9-4-5-10-20(19)26-3/h4-10,12-14H,11H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: HGWDEFGJTHEJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(2-methoxyphenyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]benzamide
• 别名: 2'-methoxy-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.693901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.092354
• LogD (pH = 7.4): 3.0936627
• Log P: 3.0936794
• 摩尔折射率: 103.6857 cm^3
• 极化性: 40.330845 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.06
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6