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

• ChemBase编号: 333297
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(CCc1cn(nc1)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H23N3O4/c1-19(6-5-12-9-18-20(2)10-12)11-15-14(17(21)22)7-13(23-3)8-16(15)24-4/h7-10H,5-6,11H2,1-4H3,(H,21,22)
• InChIKey: MYQSFFOUINBSKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8576474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0323788
• LogD (pH = 7.4): -1.0638479
• Log P: -1.0327495
• 摩尔折射率: 103.0543 cm^3
• 极化性: 34.69013 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.2
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8