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

• ChemBase编号: 382173
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-2-25-19-11-15-23(14-10-17-8-4-3-5-9-17)16-18(19)20(22-25)21(26)24-12-6-7-13-24/h3-5,8-9H,2,6-7,10-16H2,1H3
• InChIKey: DNSUIWSOAQRCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[1-ethyl-5-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 1-ethyl-5-(2-phenylethyl)-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): 0.055658977
• LogD (pH = 7.4): 1.8209784
• Log P: 2.5332732
• 摩尔折射率: 116.9586 cm^3
• 极化性: 39.658066 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4