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

• ChemBase编号: 701527
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: c1(c(n(nc1CC)C)Cl)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: CCc1nn(c(c1C1CC(=O)Nc2c1cc1cn[nH]c1c2)Cl)C
• InChI: InChI=1S/C16H16ClN5O/c1-3-11-15(16(17)22(2)21-11)10-5-14(23)19-13-6-12-8(4-9(10)13)7-18-20-12/h4,6-7,10H,3,5H2,1-2H3,(H,18,20)(H,19,23)
• InChIKey: MEDSITQOBHKJEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8390933
• LogD (pH = 7.4): 1.8393116
• Log P: 1.8393252
• 摩尔折射率: 101.7723 cm^3
• 极化性: 34.30103 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.73
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2