4-[3-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propyl]morpholine

• ChemBase编号: 568866
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1ccc(cc1)OCCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCCOc1ccc(cc1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H28N4O2/c1(7-23-9-12-25-13-10-23)11-26-19-4-2-17(3-5-19)15-24-8-6-20-18(16-24)14-21-22-20/h2-5,14H,1,6-13,15-16H2,(H,21,22)
• InChIKey: ORZMOEKAQQETMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.9
• 极化表面积: 53.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.784007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1852398
• LogD (pH = 7.4): 0.96289384
• Log P: 1.7154442
• 摩尔折射率: 104.0547 cm^3
• 极化性: 39.86363 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7