5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 319552
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C19H17N3O2S/c1-19(2,24)6-5-12-3-4-17(25-12)14-8-18(23)21-16-9-15-11(7-13(14)16)10-20-22-15/h3-4,7,9-10,14,24H,8H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: MISCPXZBYWKQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.988618
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7094493
• LogD (pH = 7.4): 2.7094593
• Log P: 2.7094705
• 摩尔折射率: 97.1004 cm^3
• 极化性: 37.596 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3