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

• ChemBase编号: 484145
• 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(Cc1cn(nc1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H21N3O4/c1-18(8-11-7-17-19(2)9-11)10-14-13(16(20)21)5-12(22-3)6-15(14)23-4/h5-7,9H,8,10H2,1-4H3,(H,20,21)
• InChIKey: IZZMBGDILYGVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8659987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.299255
• LogD (pH = 7.4): -1.6136477
• Log P: -1.2960658
• 摩尔折射率: 98.2993 cm^3
• 极化性: 32.928257 Å^3
• 极化表面积: 76.82 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: 1
• Log P: 1.6
• LOG S: -2.9
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7