1-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 581724
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)C#Cc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C#Cc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H24N4O2/c1-2-26-19-12-15-25(20(27)11-10-17-8-4-3-5-9-17)16-18(19)21(23-26)22(28)24-13-6-7-14-24/h3-5,8-9H,2,6-7,12-16H2,1H3
• InChIKey: TWKGPXYGWNPQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylprop-2-yn-1-one
• 别名: 1-ethyl-5-(3-phenyl-2-propynoyl)-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): 2.1225822
• LogD (pH = 7.4): 2.122583
• Log P: 2.122583
• 摩尔折射率: 117.6668 cm^3
• 极化性: 40.234898 Å^3
• 极化表面积: 58.44 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: 1.33
• LOG S: -5.59
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3