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

• ChemBase编号: 834544
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1c(n[nH]c1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C16H21N3O4/c1-10-11(7-17-18-10)8-19(2)9-14-13(16(20)21)5-12(22-3)6-15(14)23-4/h5-7H,8-9H2,1-4H3,(H,17,18)(H,20,21)
• InChIKey: AJVBIGZKTOQCSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.92547
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.295653
• LogD (pH = 7.4): -1.5752431
• Log P: -1.2936602
• 摩尔折射率: 87.6748 cm^3
• 极化性: 32.92877 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.42
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 7