2-(2-methoxy-5-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 825173
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: n1c(cc[nH]1)CN(Cc1cc(OCC(=O)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN(Cc1n[nH]cc1)C
• InChI: InChI=1S/C15H19N3O4/c1-18(9-12-5-6-16-17-12)8-11-3-4-13(21-2)14(7-11)22-10-15(19)20/h3-7H,8-10H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: KLIVMKNAULPESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2398539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5023772
• LogD (pH = 7.4): -1.9906517
• Log P: -1.4942628
• 摩尔折射率: 81.3895 cm^3
• 极化性: 31.202377 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 0.89
• LOG S: -4.26
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8