3-[1-methyl-5-(3,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine

• ChemBase编号: 830286
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nc([nH]2)c2cc(c(c(c2)OC)OC)OC)n(nc1c1cnccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C19H19N5O3/c1-24-19-16(15(23-24)11-6-5-7-20-10-11)21-18(22-19)12-8-13(25-2)17(27-4)14(9-12)26-3/h5-10H,1-4H3,(H,21,22)
• InChIKey: CVUIYDRCEJFHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(3,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• IUPAC传统名: 3-[1-methyl-5-(3,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d]imidazol-3-yl]pyridine
• 别名: 1-methyl-3-pyridin-3-yl-5-(3,4,5-trimethoxyphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.772855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0276294
• LogD (pH = 7.4): 2.0492716
• Log P: 2.0655367
• 摩尔折射率: 121.1725 cm^3
• 极化性: 40.427956 Å^3
• 极化表面积: 87.08 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 5