4-methyl-5-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole

• ChemBase编号: 399446
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(C(=O)N2Cc3c([nH]nc3/C=C/c3ccccc3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C19H18N4OS/c1-13-18(25-12-20-13)19(24)23-10-9-17-15(11-23)16(21-22-17)8-7-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,21,22)/b8-7+
• InChIKey: KHLGGADZTZURML-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole
• IUPAC传统名: 4-methyl-5-{3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-thiazole
• 别名: 5-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-[(E)-2-phenylvinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.05

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.09468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5270445
• LogD (pH = 7.4): 2.5271862
• Log P: 2.527188
• 摩尔折射率: 101.119 cm^3
• 极化性: 37.089558 Å^3
• 极化表面积: 61.88 Å^2