4-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 412261
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C(=O)C1CN(C(=O)C1)C(C)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCOCC1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C27H35N5O4/c1-19(2)31-17-21(16-24(31)33)26(34)30-10-9-23-22(18-30)25(27(35)29-12-14-36-15-13-29)28-32(23)11-8-20-6-4-3-5-7-20/h3-7,19,21H,8-18H2,1-2H3
• InChIKey: NUKRGTXAHXUMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one
• 别名: 1-isopropyl-4-{[3-(4-morpholinylcarbonyl)-1-(2-phenylethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79850847
• LogD (pH = 7.4): 0.7985092
• Log P: 0.7985092
• 摩尔折射率: 147.7789 cm^3
• 极化性: 51.67818 Å^3
• 极化表面积: 87.98 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: 6
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.11
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5