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

• ChemBase编号: 320577
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1sc2c(c1)cccc2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cc2c(s1)cccc2)CC
• InChI: InChI=1S/C18H21N3OS/c1-2-21-17-7-8-20(11-15(17)16(12-22)19-21)10-14-9-13-5-3-4-6-18(13)23-14/h3-6,9,22H,2,7-8,10-12H2,1H3
• InChIKey: INOIQOLNKWAINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40453833
• LogD (pH = 7.4): 2.0739567
• Log P: 2.4775581
• 摩尔折射率: 105.5807 cm^3
• 极化性: 37.037952 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.25
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4