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

• ChemBase编号: 439821
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: c12c([nH]nc1/C=C/c1ccccc1)CCN(C2)Cc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C22H21N3OS/c26-14-4-7-18-9-10-19(27-18)15-25-13-12-22-20(16-25)21(23-24-22)11-8-17-5-2-1-3-6-17/h1-3,5-6,8-11,26H,12-16H2,(H,23,24)/b11-8+
• InChIKey: LOAMEJVDQPXXMK-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1707032
• LogD (pH = 7.4): 3.7316132
• Log P: 3.999805
• 摩尔折射率: 110.3277 cm^3
• 极化性: 41.688477 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.39
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6