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

• ChemBase编号: 365163
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H24N6O2/c1-25-17-9-11-27(21(29)16-13-26-10-5-4-8-18(26)23-16)12-15(17)19(24-25)20(28)22-14-6-2-3-7-14/h4-5,8,10,13-14H,2-3,6-7,9,11-12H2,1H3,(H,22,28)
• InChIKey: LTUGLDGZFMYCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-methyl-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): 1.1373018
• LogD (pH = 7.4): 1.1417253
• Log P: 1.141782
• 摩尔折射率: 121.266 cm^3
• 极化性: 40.44034 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: 1.13
• LOG S: -6.0
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3