1-[1-ethyl-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine

• ChemBase编号: 602403
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(C)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-4-20-14-7-10-19(12(2)3)11-13(14)15(17-20)16(21)18-8-5-6-9-18/h12H,4-11H2,1-3H3
• InChIKey: MDLCJFFIGZJTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-{1-ethyl-5-isopropyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• 别名: 1-ethyl-5-isopropyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70950013
• LogD (pH = 7.4): 0.9326761
• Log P: 1.293522
• 摩尔折射率: 96.7584 cm^3
• 极化性: 31.983992 Å^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.37