4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-N-methylbenzamide

• ChemBase编号: 719548
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(c2c(ccc(c2)OC)c2ccc(C(=O)NC)cc2)nc(cc1C)C
• Canonical SMILES: CNC(=O)c1ccc(cc1)c1ccc(cc1n1nc(cc1C)C)OC
• InChI: InChI=1S/C20H21N3O2/c1-13-11-14(2)23(22-13)19-12-17(25-4)9-10-18(19)15-5-7-16(8-6-15)20(24)21-3/h5-12H,1-4H3,(H,21,24)
• InChIKey: WCIKNGIFBVYHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-N-methylbenzamide
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenyl]-N-methylbenzamide
• 别名: 2'-(3,5-dimethyl-1H-pyrazol-1-yl)-4'-methoxy-N-methylbiphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.799549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9525719
• LogD (pH = 7.4): 2.95385
• Log P: 2.9538662
• 摩尔折射率: 99.7354 cm^3
• 极化性: 39.09645 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4