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

• ChemBase编号: 615215
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C20H26N4O2/c1-3-13-12-21-23-18(13)14-7-9-24(10-8-14)20(25)16-11-15-5-4-6-17(15)22-19(16)26-2/h11-12,14H,3-10H2,1-2H3,(H,21,23)
• InChIKey: GFWQTTYUYBTMRN-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7466943
• LogD (pH = 7.4): 2.7473557
• Log P: 2.7473643
• 摩尔折射率: 102.0767 cm^3
• 极化性: 37.923378 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4