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

• ChemBase编号: 349832
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-22-10-7-15-14(12-22)17(21-20-15)18(24)23-9-3-2-6-16(23)13-5-4-8-19-11-13/h4-5,8,11,16H,2-3,6-7,9-10,12H2,1H3,(H,20,21)
• InChIKey: ABYCGLKWJZGUAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.592889
• LogD (pH = 7.4): 0.8822671
• Log P: 1.0507914
• 摩尔折射率: 94.3533 cm^3
• 极化性: 35.232777 Å^3
• 极化表面积: 65.12 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: 1
• Log P: -0.74
• LOG S: -0.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2