5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 650666
• 分子式: C14H12ClN5O
• 平均质量: 301.73098
• 单一同位素质量: 301.07303771
• SMILES: c1(c(cn(n1)C)Cl)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1nn(cc1Cl)C
• InChI: InChI=1S/C14H12ClN5O/c1-20-6-10(15)14(19-20)9-3-13(21)17-12-4-11-7(2-8(9)12)5-16-18-11/h2,4-6,9H,3H2,1H3,(H,16,18)(H,17,21)
• InChIKey: IEDIANQVERACJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-(4-chloro-1-methylpyrazol-3-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 11.99838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4222645
• LogD (pH = 7.4): 1.4222807
• Log P: 1.4222916
• 摩尔折射率: 92.1549 cm^3
• 极化性: 30.702286 Å^3

Provided by Chembridge

• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.88