2-[3-(4-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine

• ChemBase编号: 461023
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)OC)C2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1n[nH]c2c1CN(CC2)c1nccc(n1)OC
• InChI: InChI=1S/C19H21N5O2/c1-3-26-14-6-4-13(5-7-14)18-15-12-24(11-9-16(15)22-23-18)19-20-10-8-17(21-19)25-2/h4-8,10H,3,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: DXPLTRGVVPSKJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine
• IUPAC传统名: 2-[3-(4-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methoxypyrimidine
• 别名: 3-(4-ethoxyphenyl)-5-(4-methoxypyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 4.12
• LOG S: -5.28
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 101.4471 cm^3
• 极化性: 38.614647 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.437922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2204907
• LogD (pH = 7.4): 3.264812
• Log P: 3.2654092