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

• ChemBase编号: 546248
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: c12c([nH]nc1CCc1ccccc1)CCN(C2)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1)c(n[nH]2)CCc1ccccc1
• InChI: InChI=1S/C22H23N3OS/c26-12-4-7-18-13-19(27-16-18)14-25-11-10-22-20(15-25)21(23-24-22)9-8-17-5-2-1-3-6-17/h1-3,5-6,13,16,26H,8-12,14-15H2,(H,23,24)
• InChIKey: VMRKLKUSXOYFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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: 14.009913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.736064
• LogD (pH = 7.4): 3.3636098
• Log P: 3.704142
• 摩尔折射率: 109.4503 cm^3
• 极化性: 41.61363 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.53
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7