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

• ChemBase编号: 317045
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cc(cc3)C)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cn2c(n1)ccc(c2)C)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C25H32N6O2/c1-16(2)12-31-21-10-11-29(25(33)20-15-30-13-17(3)8-9-22(30)27-20)14-19(21)23(28-31)24(32)26-18-6-4-5-7-18/h8-9,13,15-16,18H,4-7,10-12,14H2,1-3H3,(H,26,32)
• InChIKey: FLQUKHNHAMBZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-[(6-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: 14.105563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8906128
• LogD (pH = 7.4): 2.8993933
• Log P: 2.8995066
• 摩尔折射率: 140.0514 cm^3
• 极化性: 47.707592 Å^3
• 极化表面积: 84.53 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: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -7.54
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4