5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxypyridine

• ChemBase编号: 749655
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c12c([nH]c(n1)c1cnc(cc1)OC)c(nn2C1CCCC1)C
• Canonical SMILES: COc1ccc(cn1)c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C16H19N5O/c1-10-14-16(21(20-10)12-5-3-4-6-12)19-15(18-14)11-7-8-13(22-2)17-9-11/h7-9,12H,3-6H2,1-2H3,(H,18,19)
• InChIKey: OTMIZKIAUYYOFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxypyridine
• IUPAC传统名: 5-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methoxypyridine
• 别名: 1-cyclopentyl-5-(6-methoxy-3-pyridinyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.020091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4069467
• LogD (pH = 7.4): 2.419039
• Log P: 2.428333
• 摩尔折射率: 104.8001 cm^3
• 极化性: 32.83752 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.48
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3