1,5-dimethyl-4-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 430048
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H19N5O2/c1-12-20(21(28)26(25(12)2)14-6-4-3-5-7-14)16-9-19(27)23-18-10-17-13(8-15(16)18)11-22-24-17/h3-8,10-11,16H,9H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: NTABSWPGJOUHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{7-oxo-1H,5H,6H,8H-pyrido[3,2-f]indazol-5-yl}-2-phenylpyrazol-3-one
• 别名: 5-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-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: 11.998112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3883367
• LogD (pH = 7.4): 1.388348
• Log P: 1.388359
• 摩尔折射率: 108.5193 cm^3
• 极化性: 40.78676 Å^3
• 极化表面积: 81.33 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: 0.7
• LOG S: -2.52
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 2