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

• ChemBase编号: 754922
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C1CCOCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C1CCOCC1)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H34N4O3/c30-25(27-13-17-32-18-14-27)24-22-19-28(21-9-15-31-16-10-21)12-8-23(22)29(26-24)11-4-7-20-5-2-1-3-6-20/h1-3,5-6,21H,4,7-19H2
• InChIKey: MYEBBOGKZSZDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(oxan-4-yl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(oxan-4-yl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-5-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38116977
• LogD (pH = 7.4): 1.3630402
• Log P: 1.9579222
• 摩尔折射率: 136.82 cm^3
• 极化性: 47.686882 Å^3
• 极化表面积: 59.83 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: 1.31
• LOG S: -3.46
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6