N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 365469
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nc2c1nccc2)CNC(=O)c1cn(nc1)C(C)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)c2cnn(c2)C(C)C)nc2c1nccc2)C
• InChI: InChI=1S/C19H26N6O/c1-13(2)7-9-24-17(23-16-6-5-8-20-18(16)24)11-21-19(26)15-10-22-25(12-15)14(3)4/h5-6,8,10,12-14H,7,9,11H2,1-4H3,(H,21,26)
• InChIKey: ADUHOFGNQPDPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.319344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3169632
• LogD (pH = 7.4): 2.3170848
• Log P: 2.3170867
• 摩尔折射率: 112.0686 cm^3
• 极化性: 38.743446 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.0
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7