3-(5-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 464549
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: c12c(n[nH]c1CCN(C2)Cc1scc(C#CCO)c1)c1cc(OC)ccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C21H21N3O2S/c1-26-17-6-2-5-16(11-17)21-19-13-24(8-7-20(19)22-23-21)12-18-10-15(14-27-18)4-3-9-25/h2,5-6,10-11,14,25H,7-9,12-13H2,1H3,(H,22,23)
• InChIKey: QLIGBZQDBCFIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 13.900367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84363186
• LogD (pH = 7.4): 2.5851972
• Log P: 3.169268
• 摩尔折射率: 106.7633 cm^3
• 极化性: 41.959404 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.28
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6