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

• ChemBase编号: 427798
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)CC=C)C)CN1C(c2onc(c2)C)c2c([nH]cn2)CC1
• Canonical SMILES: C=CCn1nc(c(c1C)CN1CCc2c(C1c1onc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C19H24N6O/c1-5-7-25-14(4)15(13(3)22-25)10-24-8-6-16-18(21-11-20-16)19(24)17-9-12(2)23-26-17/h5,9,11,19H,1,6-8,10H2,2-4H3,(H,20,21)
• InChIKey: GZICHJYFIQGBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-3-methyl-1,2-oxazole
• IUPAC传统名: 5-(5-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-3-methyl-1,2-oxazole
• 别名: 5-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-methylisoxazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.91238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31756878
• LogD (pH = 7.4): 1.1266295
• Log P: 1.1756932
• 摩尔折射率: 113.0196 cm^3
• 极化性: 37.77052 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.14
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5