3-(1-ethyl-1H-imidazol-2-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine

• ChemBase编号: 551727
• 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)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H26N6O/c1-3-23-10-7-19-17(23)13-5-4-8-24(11-13)18(25)16-14-12-22(2)9-6-15(14)20-21-16/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: BDYYGLHOJFWIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine
• 别名: 3-{[3-(1-ethyl-1H-imidazol-2-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: 9.9040985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5995286
• LogD (pH = 7.4): 0.44799712
• Log P: 0.64454585
• 摩尔折射率: 98.7684 cm^3
• 极化性: 36.56161 Å^3
• 极化表面积: 70.05 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: 1
• Log P: -1.09
• LOG S: -2.08
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3