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

• ChemBase编号: 600033
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC(C)C)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CC(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-4-21-15-7-10-19(11-13(2)3)12-14(15)16(18-21)17(22)20-8-5-6-9-20/h13H,4-12H2,1-3H3
• InChIKey: SOIHRSRXNSPFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[1-ethyl-5-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 1-ethyl-5-isobutyl-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): -0.6076334
• LogD (pH = 7.4): 1.1427087
• Log P: 1.7644422
• 摩尔折射率: 101.3352 cm^3
• 极化性: 33.823917 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2