2-[(furan-3-ylmethyl)(methyl)amino]-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid

• ChemBase编号: 321530
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N(Cc1cocc1)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N(Cc1cocc1)C)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-21(10-15-7-8-26-13-15)18(19(23)24)16-9-20-22(12-16)11-14-3-5-17(25-2)6-4-14/h3-9,12-13,18H,10-11H2,1-2H3,(H,23,24)
• InChIKey: HYPVRSYDYKWCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(furan-3-ylmethyl)(methyl)amino]-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid
• IUPAC传统名: [(furan-3-ylmethyl)(methyl)amino]({1-[(4-methoxyphenyl)methyl]pyrazol-4-yl})acetic acid
• 别名: [(3-furylmethyl)(methyl)amino][1-(4-methoxybenzyl)-1H-pyrazol-4-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0228467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30341724
• LogD (pH = 7.4): -0.63998294
• Log P: 0.34850076
• 摩尔折射率: 107.5358 cm^3
• 极化性: 36.88381 Å^3
• 极化表面积: 80.73 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: 2.59
• LOG S: -6.07
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 8