4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 640907
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1ccc(C(=O)O)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N3O2/c1-11-15(12(2)18-17-11)8-9-19(3)10-13-4-6-14(7-5-13)16(20)21/h4-7H,8-10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: QNVXOVPJXACAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)benzoic acid
• IUPAC传统名: 4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)benzoic acid
• 别名: 4-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7079973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5149031
• LogD (pH = 7.4): -0.5140006
• Log P: -0.5109803
• 摩尔折射率: 84.6531 cm^3
• 极化性: 31.387712 Å^3
• 极化表面积: 69.22 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: 2.78
• LOG S: -3.67
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6