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

• ChemBase编号: 384551
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cocc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cocc1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O2/c1-2-22-16-5-9-20(11-14-6-10-24-13-14)12-15(16)17(19-22)18(23)21-7-3-4-8-21/h6,10,13H,2-5,7-9,11-12H2,1H3
• InChIKey: BWPJLBKXNCRMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC传统名: 1-[1-ethyl-5-(furan-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• 别名: 1-ethyl-5-(3-furylmethyl)-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): 0.25703478
• LogD (pH = 7.4): 1.3215269
• Log P: 1.3848577
• 摩尔折射率: 104.717 cm^3
• 极化性: 34.77069 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.34
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3