ethyl 1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 538014
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c12c(nn(c1CCN(C(=O)C(N1CCOCC1)C)C2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(N1CCOCC1)C)CC1CC1
• InChI: InChI=1S/C20H30N4O4/c1-3-28-20(26)18-16-13-23(19(25)14(2)22-8-10-27-11-9-22)7-6-17(16)24(21-18)12-15-4-5-15/h14-15H,3-13H2,1-2H3
• InChIKey: LSUMSOMSXYPQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[2-(morpholin-4-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[2-(4-morpholinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44181576
• LogD (pH = 7.4): 0.8599951
• Log P: 0.8690599
• 摩尔折射率: 116.4141 cm^3
• 极化性: 40.40217 Å^3
• 极化表面积: 76.9 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: 1.5
• LOG S: -1.71
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5