N-cyclopentyl-1-methyl-5-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 706743
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)ccc(c3)C)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H26N6O2/c1-14-7-9-27-13-17(24-19(27)11-14)22(30)28-10-8-18-16(12-28)20(25-26(18)2)21(29)23-15-5-3-4-6-15/h7,9,11,13,15H,3-6,8,10,12H2,1-2H3,(H,23,29)
• InChIKey: DJISIFVLBYVTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6504123
• LogD (pH = 7.4): 1.6551427
• Log P: 1.6552035
• 摩尔折射率: 126.3072 cm^3
• 极化性: 42.2002 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -6.56
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3