4-{2-[3-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]ethyl}morpholine

• ChemBase编号: 476532
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-2-20-19-16-25(7-6-21(19)23-22-20)15-17-4-3-5-18(14-17)27-13-10-24-8-11-26-12-9-24/h3-5,14H,2,6-13,15-16H2,1H3,(H,22,23)
• InChIKey: UOIAODJESAIJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]ethyl}morpholine
• IUPAC传统名: 4-{2-[3-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)phenoxy]ethyl}morpholine
• 别名: 3-ethyl-5-[3-(2-morpholin-4-ylethoxy)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.792421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2167125
• LogD (pH = 7.4): 1.6014994
• Log P: 2.1488667
• 摩尔折射率: 108.9734 cm^3
• 极化性: 41.625885 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.48
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7