4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 451137
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCNCC3)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN5O/c1-24-10-11-25(13-19(24)6-8-21-9-7-19)18(26)17-12-16(22-23-17)14-4-2-3-5-15(14)20/h2-5,12,21H,6-11,13H2,1H3,(H,22,23)
• InChIKey: WMHCKIDTZVWMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 8.98934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7365782
• LogD (pH = 7.4): -1.3312356
• Log P: -0.08943081
• 摩尔折射率: 99.5714 cm^3
• 极化性: 38.75162 Å^3
• 极化表面积: 64.26 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: 1.22
• LOG S: -2.85
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2