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

• ChemBase编号: 549655
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H22N6O/c1-21-8-5-14-12(10-21)15(20-19-14)16(23)22-7-2-3-11(9-22)13-4-6-17-18-13/h4,6,11H,2-3,5,7-10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: OCCFPBFIHKWYBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.90413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4825824
• LogD (pH = 7.4): -0.0746644
• Log P: 0.0928348
• 摩尔折射率: 90.4141 cm^3
• 极化性: 32.96122 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.82
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2