3,5-dimethyl-4-[5-({3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole

• ChemBase编号: 624561
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1n(c2c(n1)cccn2)C)c1c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1n[nH]c2c1CN(CC2)Cc1nc2c(n1C)nccc2)C
• InChI: InChI=1S/C19H21N7O/c1-11-17(12(2)27-24-11)18-13-9-26(8-6-14(13)22-23-18)10-16-21-15-5-4-7-20-19(15)25(16)3/h4-5,7H,6,8-10H2,1-3H3,(H,22,23)
• InChIKey: URKJRVOJFLULMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[5-({3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[5-({3-methylimidazo[4,5-b]pyridin-2-yl}methyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-5-[(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.532156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014170186
• LogD (pH = 7.4): 1.0734953
• Log P: 1.1359308
• 摩尔折射率: 103.0755 cm^3
• 极化性: 39.80374 Å^3
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.26
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 3