4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 849842
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c1-25-10-11-26(13-20(25)7-6-18(27)22-9-8-20)19(28)17-12-16(23-24-17)14-2-4-15(21)5-3-14/h2-5,12H,6-11,13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: RQTMGNPTICCHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.41048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4118156
• LogD (pH = 7.4): 0.30106127
• Log P: 0.6463199
• 摩尔折射率: 104.2395 cm^3
• 极化性: 40.285706 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: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.8
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2