3-(4-ethyl-1H-pyrazol-5-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine

• ChemBase编号: 534433
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C20H26N4O2/c1-3-13-11-21-23-18(13)15-7-5-9-24(12-15)20(25)16-10-14-6-4-8-17(14)22-19(16)26-2/h10-11,15H,3-9,12H2,1-2H3,(H,21,23)
• InChIKey: XCTZEKWDJULCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidine
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.35

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.256258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7882524
• LogD (pH = 7.4): 2.7889125
• Log P: 2.7889209
• 摩尔折射率: 101.9779 cm^3
• 极化性: 37.923256 Å^3
• 极化表面积: 71.11 Å^2