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

• ChemBase编号: 379833
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(cc[nH]1)CN(Cc1c(OCC(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)Cc1n[nH]cc1
• InChI: InChI=1S/C14H17N3O3/c1-17(9-12-6-7-15-16-12)8-11-4-2-3-5-13(11)20-10-14(18)19/h2-7H,8-10H2,1H3,(H,15,16)(H,18,19)
• InChIKey: DLBGIEZLYKYWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2490635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2946755
• LogD (pH = 7.4): -1.9469872
• Log P: -1.2705197
• 摩尔折射率: 74.9263 cm^3
• 极化性: 28.662832 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: 1.07
• LOG S: -4.19
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7