5-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase编号: 443560
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cc(n[nH]2)c2n(ccc2)C)C1)C1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-25-9-4-7-18(25)16-11-17(23-22-16)20(27)26-10-8-15-14(12-26)19(24-21-15)13-5-2-3-6-13/h4,7,9,11,13H,2-3,5-6,8,10,12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: CGBQJHPRRIHGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole
• 别名: 3-cyclopentyl-5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.342634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3117063
• LogD (pH = 7.4): 2.307397
• Log P: 2.3122094
• 摩尔折射率: 105.5821 cm^3
• 极化性: 39.977676 Å^3
• 极化表面积: 82.6 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.36
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 3