{1-ethyl-5-[(6-methoxy-2H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 730556
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(n(nc1CO)CC)CCN(C2)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: OCc1nn(c2c1CN(CC2)CC1=Cc2c(OC1)ccc(c2)OC)CC
• InChI: InChI=1S/C20H25N3O3/c1-3-23-19-6-7-22(11-17(19)18(12-24)21-23)10-14-8-15-9-16(25-2)4-5-20(15)26-13-14/h4-5,8-9,24H,3,6-7,10-13H2,1-2H3
• InChIKey: MMNQNDQALJCCSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09547718
• LogD (pH = 7.4): 1.1428295
• Log P: 1.2448343
• 摩尔折射率: 113.4969 cm^3
• 极化性: 38.692184 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.5
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5