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

• ChemBase编号: 353366
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c([nH]nc1C)C)CN(Cc1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H21N3O3/c1-11-15(12(2)18-17-11)9-19(3)8-13-4-6-14(7-5-13)22-10-16(20)21/h4-7H,8-10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: GGRTUTNOAADUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2621632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1356682
• LogD (pH = 7.4): -1.2196987
• Log P: -1.136929
• 摩尔折射率: 85.1897 cm^3
• 极化性: 32.1793 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.18
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7