(1-methyl-5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 385121
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2c(n(nc2CO)C)CC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-24-18-8-10-25(12-15(18)17(13-27)23-24)20-11-16(14-5-3-2-4-6-14)22-19-7-9-21-26(19)20/h2-7,9,11,27H,8,10,12-13H2,1H3
• InChIKey: JQRVCRRTFCHULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-methyl-5-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: [1-methyl-5-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.012335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0809553
• LogD (pH = 7.4): 2.0810256
• Log P: 2.0810266
• 摩尔折射率: 125.3269 cm^3
• 极化性: 39.80363 Å^3
• 极化表面积: 71.48 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: 1.02
• LOG S: -2.7
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 3