1-(4-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 501463
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1csc(c1)C(=O)C)CC
• InChI: InChI=1S/C16H21N3O2S/c1-3-19-15-4-5-18(8-13(15)14(9-20)17-19)7-12-6-16(11(2)21)22-10-12/h6,10,20H,3-5,7-9H2,1-2H3
• InChIKey: FURWNBFNFRPSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.960847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4766337
• LogD (pH = 7.4): 0.92932993
• Log P: 0.9396229
• 摩尔折射率: 99.7492 cm^3
• 极化性: 33.29202 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -0.52
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5