1-{5-cyclopentyl-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase编号: 758751
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C1CCCC1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C1CCCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-2-22-16-9-12-21(14-7-3-4-8-14)13-15(16)17(19-22)18(23)20-10-5-6-11-20/h14H,2-13H2,1H3
• InChIKey: IUVCWNXFKHGGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopentyl-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-cyclopentyl-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• 别名: 5-cyclopentyl-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.57484263
• LogD (pH = 7.4): 1.1872051
• Log P: 1.8748409
• 摩尔折射率: 104.0042 cm^3
• 极化性: 34.937874 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2