4-[5-(2-methylbenzoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 354338
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1c(C)cccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccccc1C)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C28H32N4O3/c1-21-8-5-6-12-23(21)27(33)31-15-13-25-24(20-31)26(28(34)30-16-18-35-19-17-30)29-32(25)14-7-11-22-9-3-2-4-10-22/h2-6,8-10,12H,7,11,13-20H2,1H3
• InChIKey: AHUCXCSXLVNZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-methylbenzoyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-methylbenzoyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-(2-methylbenzoyl)-3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-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): 3.5912256
• LogD (pH = 7.4): 3.5912263
• Log P: 3.5912263
• 摩尔折射率: 148.3274 cm^3
• 极化性: 51.25525 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: 3.08
• LOG S: -5.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6