ethyl 1-ethyl-5-(1-methylpiperidine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 407150
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c12c(nn(c1CCN(C(=O)C1N(C)CCCC1)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCCN1C)CC
• InChI: InChI=1S/C18H28N4O3/c1-4-22-14-9-11-21(17(23)15-8-6-7-10-20(15)3)12-13(14)16(19-22)18(24)25-5-2/h15H,4-12H2,1-3H3
• InChIKey: SNCMIDCPHSQDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(1-methylpiperidine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(1-methylpiperidine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[(1-methyl-2-piperidinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98067105
• LogD (pH = 7.4): 0.711204
• Log P: 1.1573492
• 摩尔折射率: 107.5396 cm^3
• 极化性: 36.7312 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.25
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2