1-[2-(2-methoxy-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)ethyl]pyrrolidine

• ChemBase编号: 421901
• 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)Cc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(ccc1OCCN1CCCC1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H28N4O2/c1-25-20-12-16(14-24-9-6-18-17(15-24)13-21-22-18)4-5-19(20)26-11-10-23-7-2-3-8-23/h4-5,12-13H,2-3,6-11,14-15H2,1H3,(H,21,22)
• InChIKey: SJMYXHXDZKVINS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9830115
• LogD (pH = 7.4): 0.44585636
• Log P: 2.122111
• 摩尔折射率: 104.119 cm^3
• 极化性: 39.84848 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: 1.78
• LOG S: -2.31
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7