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

• ChemBase编号: 417550
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)c1n(nc(c1)C)C)C2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H32N6O3/c1-19-17-23(29(2)27-19)25(33)31-12-10-22-21(18-31)24(26(34)30-13-15-35-16-14-30)28-32(22)11-6-9-20-7-4-3-5-8-20/h3-5,7-8,17H,6,9-16,18H2,1-2H3
• InChIKey: INCLVPUZUBCYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1,3-dimethyl-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-(2,5-dimethylpyrazole-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(1,3-dimethyl-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): 1.5569161
• LogD (pH = 7.4): 1.5570347
• Log P: 1.5570362
• 摩尔折射率: 156.6586 cm^3
• 极化性: 49.859703 Å^3
• 极化表面积: 85.49 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: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -5.68
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 6