3-butyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 538890
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CCCC)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C20H26N4O2/c1-3-4-7-17-15-12-24(10-9-18(15)23-22-17)20(25)14-11-13-6-5-8-16(13)21-19(14)26-2/h11H,3-10,12H2,1-2H3,(H,22,23)
• InChIKey: GJQAGMTZHNVRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-butyl-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-butyl-5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.451597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8517256
• LogD (pH = 7.4): 2.852828
• Log P: 2.852842
• 摩尔折射率: 102.0249 cm^3
• 极化性: 37.9169 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.77
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5