4-(4-ethyl-1H-pyrazol-5-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine

• ChemBase编号: 478080
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H26N6O/c1-3-12-10-19-21-16(12)13-4-8-24(9-5-13)18(25)17-14-11-23(2)7-6-15(14)20-22-17/h10,13H,3-9,11H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: HHBXGOPSGPNWGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.906976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56613517
• LogD (pH = 7.4): 0.8417752
• Log P: 1.0092682
• 摩尔折射率: 100.1551 cm^3
• 极化性: 36.558113 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.85
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3