[1-ethyl-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 447482
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c12c(n(nc1CO)CC)CCN(c1oc(nn1)CC)C2
• Canonical SMILES: CCc1nnc(o1)N1CCc2c(C1)c(CO)nn2CC
• InChI: InChI=1S/C13H19N5O2/c1-3-12-14-15-13(20-12)17-6-5-11-9(7-17)10(8-19)16-18(11)4-2/h19H,3-8H2,1-2H3
• InChIKey: UWSZNKFCQYGEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-ethyl-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [1-ethyl-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [1-ethyl-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.010963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1249998
• LogD (pH = 7.4): 0.12503089
• Log P: 0.1250314
• 摩尔折射率: 87.8089 cm^3
• 极化性: 27.43567 Å^3
• 极化表面积: 80.21 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: 1
• Log P: -0.8
• LOG S: -1.9
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4