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

• ChemBase编号: 729088
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cc(no2)C(C)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C1N(CCc2c1nc[nH]2)Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H26N6O/c1-5-25-10-15(13(4)22-25)19-18-16(20-11-21-18)6-7-24(19)9-14-8-17(12(2)3)23-26-14/h8,10-12,19H,5-7,9H2,1-4H3,(H,20,21)
• InChIKey: CKGGNVIAYUZHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-{[4-(1-ethyl-3-methylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-isopropyl-1,2-oxazole
• 别名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5-[(3-isopropylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0396143
• LogD (pH = 7.4): 1.7983574
• Log P: 1.8452121
• 摩尔折射率: 112.6572 cm^3
• 极化性: 38.012608 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: 0.58
• LOG S: -1.26
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5