1-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 373818
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c12c([nH]nc2/C=C/c2ccccc2)CCN(C1)C(=O)CCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C21H21N3OS/c25-21(11-9-17-7-4-14-26-17)24-13-12-20-18(15-24)19(22-23-20)10-8-16-5-2-1-3-6-16/h1-8,10,14H,9,11-13,15H2,(H,22,23)/b10-8+
• InChIKey: LBTOBCGPXQGSNB-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 3-[(E)-2-phenylvinyl]-5-[3-(2-thienyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.094802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9420714
• LogD (pH = 7.4): 3.9421995
• Log P: 3.9422011
• 摩尔折射率: 107.2313 cm^3
• 极化性: 40.084835 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5