5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 651633
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(n(cnn1)C)Sc1oc(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)cc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H14N6O2S/c1-23-8-19-22-17(23)26-16-3-2-14(25-16)11-5-15(24)20-13-6-12-9(4-10(11)13)7-18-21-12/h2-4,6-8,11H,5H2,1H3,(H,18,21)(H,20,24)
• InChIKey: RLQYICNPYWNSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.99843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3497529
• LogD (pH = 7.4): 1.3498298
• Log P: 1.3498416
• 摩尔折射率: 100.7909 cm^3
• 极化性: 37.46384 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.01
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 3