4-[5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 860363
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1n(nc(c1)C)CC)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H34N6O3/c1-3-32-24(18-20(2)28-32)26(34)31-13-11-23-22(19-31)25(27(35)30-14-16-36-17-15-30)29-33(23)12-7-10-21-8-5-4-6-9-21/h4-6,8-9,18H,3,7,10-17,19H2,1-2H3
• InChIKey: MBRQVRLIGRFJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9137319
• LogD (pH = 7.4): 1.9138428
• Log P: 1.9138442
• 摩尔折射率: 161.4072 cm^3
• 极化性: 51.695717 Å^3
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.01
• LOG S: -5.98
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 6