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

• ChemBase编号: 526954
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(c2sccc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCc2c(C1)c[nH]n2)c1cccs1
• InChI: InChI=1S/C19H19N3O3S/c23-19(24)12-25-17-4-3-13(18-2-1-7-26-18)8-14(17)10-22-6-5-16-15(11-22)9-20-21-16/h1-4,7-9H,5-6,10-12H2,(H,20,21)(H,23,24)
• InChIKey: SRPFTKAXBQJFHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9369586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19285092
• LogD (pH = 7.4): -0.26468918
• Log P: 0.18091476
• 摩尔折射率: 100.2064 cm^3
• 极化性: 39.275646 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.85
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6