3-(2-cyclopentylethyl)-5-{imidazo[1,2-a]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 674365
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCC3CCCC3)CC2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)N1CCc2c(C1)c(CCC1CCCC1)n[nH]2
• InChI: InChI=1S/C21H25N5O/c27-21(16-6-8-20-22-10-12-25(20)13-16)26-11-9-19-17(14-26)18(23-24-19)7-5-15-3-1-2-4-15/h6,8,10,12-13,15H,1-5,7,9,11,14H2,(H,23,24)
• InChIKey: HDHFHIYMPLXLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopentylethyl)-5-{imidazo[1,2-a]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-cyclopentylethyl)-5-{imidazo[1,2-a]pyridine-6-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-cyclopentylethyl)-5-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.44999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.623572
• LogD (pH = 7.4): 2.2265096
• Log P: 2.250861
• 摩尔折射率: 106.7745 cm^3
• 极化性: 39.39689 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.54
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4