2-(4-{[3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 680468
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C16H19N3O4/c20-9-15-13-8-19(6-5-14(13)17-18-15)7-11-1-3-12(4-2-11)23-10-16(21)22/h1-4,20H,5-10H2,(H,17,18)(H,21,22)
• InChIKey: XNXRZEAYEUVWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[3-(hydroxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxyacetic acid
• 别名: (4-{[3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.193341
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4001253
• LogD (pH = 7.4): -2.7922828
• Log P: -2.396325
• 摩尔折射率: 85.0397 cm^3
• 极化性: 32.18047 Å^3
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.29
• LOG S: -3.34
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 6