methyl 2-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate

• ChemBase编号: 584035
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC(=O)OC)C(=O)N1CCOCC1
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H30N4O4/c1-30-21(28)17-25-11-9-20-19(16-25)22(23(29)26-12-14-31-15-13-26)24-27(20)10-5-8-18-6-3-2-4-7-18/h2-4,6-7H,5,8-17H2,1H3
• InChIKey: AMTHENSSZRKZIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5262387
• LogD (pH = 7.4): 1.6192883
• Log P: 1.6206135
• 摩尔折射率: 129.1982 cm^3
• 极化性: 44.82753 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.07
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7