3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase编号: 315337
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(N2Cc3c([nH]nc3)CC2)nc(c2cc(c(c(c2)OC)OC)OC)cnn1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H20N6O3/c1-25-15-6-11(7-16(26-2)17(15)27-3)14-9-20-23-18(21-14)24-5-4-13-12(10-24)8-19-22-13/h6-9H,4-5,10H2,1-3H3,(H,19,22)
• InChIKey: YPCAGQVGWVUKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC传统名: 3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• 别名: 5-[5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.015815
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1763884
• LogD (pH = 7.4): 1.1766984
• Log P: 1.1767025
• 摩尔折射率: 102.7115 cm^3
• 极化性: 38.435417 Å^3
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.15
• 极化表面积: 98.28 Å^2
• 可自由旋转的化学键: 2