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

• ChemBase编号: 559512
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)CCOc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCOc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H28N4O3/c1-2-26-19-10-14-25(20(27)11-15-29-17-8-4-3-5-9-17)16-18(19)21(23-26)22(28)24-12-6-7-13-24/h3-5,8-9H,2,6-7,10-16H2,1H3
• InChIKey: HFFQWNVIJSDAPE-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-phenoxypropan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
• 别名: 1-ethyl-5-(3-phenoxypropanoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.500949
• LogD (pH = 7.4): 1.5009496
• Log P: 1.5009496
• 摩尔折射率: 122.5237 cm^3
• 极化性: 42.031437 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -4.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5