5-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase编号: 623112
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1ccc(OC23CN(CC2)CCC3)cc1
• Canonical SMILES: [nH]1cc2c(n1)CCN(C2)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H26N4O/c1-7-20(8-11-23(9-1)15-20)25-18-4-2-16(3-5-18)13-24-10-6-19-17(14-24)12-21-22-19/h2-5,12H,1,6-11,13-15H2,(H,21,22)
• InChIKey: NYCMFCXIOKOLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-1-azabicyclo[3.2.1]octane
• 别名: 5-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5720189
• LogD (pH = 7.4): -0.72610486
• Log P: 2.151753
• 摩尔折射率: 100.112 cm^3
• 极化性: 38.4465 Å^3
• 极化表面积: 44.39 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: 1.86
• LOG S: -2.25
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4