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

• ChemBase编号: 836830
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(c2nccnc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCc2c(C1)c[nH]n2)c1cnccn1
• InChI: InChI=1S/C19H19N5O3/c25-19(26)12-27-18-2-1-13(17-9-20-4-5-21-17)7-14(18)10-24-6-3-16-15(11-24)8-22-23-16/h1-2,4-5,7-9H,3,6,10-12H2,(H,22,23)(H,25,26)
• InChIKey: ZYMAPWGVQGNVGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1314797
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7818341
• LogD (pH = 7.4): -2.1989257
• Log P: -1.7764543
• 摩尔折射率: 98.6307 cm^3
• 极化性: 38.83466 Å^3
• 极化表面积: 104.23 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: 7
• 质子供体: 2
• Log P: 0.23
• LOG S: -5.44
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 6