3-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)methyl]benzoic acid

• ChemBase编号: 351389
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2cc(C(=O)O)ccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3/c1-14-10-15(2)24(23-14)13-16-6-8-18(9-7-16)20(25)22-12-17-4-3-5-19(11-17)21(26)27/h3-11H,12-13H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: DOCJSPRPABKPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)methyl]benzoic acid
• IUPAC传统名: 3-[({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}formamido)methyl]benzoic acid
• 别名: 3-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.105466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4298728
• LogD (pH = 7.4): -0.22848003
• Log P: 2.5469759
• 摩尔折射率: 115.1591 cm^3
• 极化性: 38.605366 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.5
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6