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

• ChemBase编号: 319066
• 分子式: C25H27ClN4O3S
• 平均质量: 499.02488
• 单一同位素质量: 498.14923942
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1c(ccs1)Cl)C2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1sccc1Cl)CCCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C25H27ClN4O3S/c26-20-9-16-34-23(20)25(32)29-11-8-21-19(17-29)22(24(31)28-12-14-33-15-13-28)27-30(21)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,9,16H,4,7-8,10-15,17H2
• InChIKey: UBCGTZCGTIHOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-chlorothiophene-2-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(3-chlorothiophene-2-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(3-chloro-2-thienyl)carbonyl]-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): 3.5947304
• LogD (pH = 7.4): 3.5947309
• Log P: 3.5947309
• 摩尔折射率: 144.9809 cm^3
• 极化性: 50.124447 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: 3.35
• LOG S: -6.06
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6