3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 734861
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)n[nH]c2c1CCCC2
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H19FN4O2/c19-12-5-3-4-11(10-12)16-17(24)20-8-9-23(16)18(25)15-13-6-1-2-7-14(13)21-22-15/h3-5,10,16H,1-2,6-9H2,(H,20,24)(H,21,22)
• InChIKey: VUTLZPRUBQQAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.007122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9799398
• LogD (pH = 7.4): 1.9799426
• Log P: 1.9799436
• 摩尔折射率: 91.1677 cm^3
• 极化性: 33.632706 Å^3
• 极化表面积: 78.09 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: -0.21
• LOG S: -2.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2