3-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 713556
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c12c(n(nc1CO)CC)CCN(C2)CC1(CCNC1)O
• Canonical SMILES: OCc1nn(c2c1CN(CC2)CC1(O)CNCC1)CC
• InChI: InChI=1S/C14H24N4O2/c1-2-18-13-3-6-17(7-11(13)12(8-19)16-18)10-14(20)4-5-15-9-14/h15,19-20H,2-10H2,1H3
• InChIKey: XKCMIKDFALUAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrrolidin-3-ol
• 别名: 3-{[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.713018
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.5347285
• LogD (pH = 7.4): -4.4098716
• Log P: -1.437914
• 摩尔折射率: 89.3168 cm^3
• 极化性: 30.072695 Å^3
• 极化表面积: 73.55 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: 5
• 质子供体: 3
• Log P: -1.29
• LOG S: 0.55
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4