2-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine

• ChemBase编号: 818500
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1Cc2c(n[nH]c2CC1)C(C)(C)C
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1CCc2c(C1)c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C19H22FN5O/c1-11-5-8-25-14(9-11)21-15(17(25)20)18(26)24-7-6-13-12(10-24)16(23-22-13)19(2,3)4/h5,8-9H,6-7,10H2,1-4H3,(H,22,23)
• InChIKey: VBCKGYXFHMINDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine
• IUPAC传统名: 2-{3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-fluoro-7-methylimidazo[1,2-a]pyridine
• 别名: 3-tert-butyl-5-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.346399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6785727
• LogD (pH = 7.4): 2.6790257
• Log P: 2.6790316
• 摩尔折射率: 99.5397 cm^3
• 极化性: 36.069912 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.02
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2