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

• ChemBase编号: 656369
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(OCCCN(C)C)cccc1
• Canonical SMILES: CN(CCCOc1ccccc1CN1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C18H26N4O/c1-21(2)9-5-11-23-18-7-4-3-6-15(18)13-22-10-8-17-16(14-22)12-19-20-17/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3,(H,19,20)
• InChIKey: DYBRCROLVSOQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propyl]amine
• 别名: N,N-dimethyl-3-[2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenoxy]propan-1-amine

理论计算性质

JChem

• Acid pKa: 14.784008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9192474
• LogD (pH = 7.4): -0.07498919
• Log P: 1.9339446
• 摩尔折射率: 94.9802 cm^3
• 极化性: 36.224854 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.72
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7