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

• ChemBase编号: 323162
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(sc1)C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C19H19N3OS/c1-13(23)18-9-14(12-24-18)10-22-8-7-17-16(11-22)19(21-20-17)15-5-3-2-4-6-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: ONPZRDHDBKAHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-phenyl-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-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(3-phenyl-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: 14.278533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9623986
• LogD (pH = 7.4): 3.1006591
• Log P: 3.1780925
• 摩尔折射率: 98.2551 cm^3
• 极化性: 38.166927 Å^3
• 极化表面积: 48.99 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: 3.44
• LOG S: -4.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4