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

• ChemBase编号: 426142
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-23-12-13-25(15-20(23)8-10-21-11-9-20)19(26)18-14-17(22-24(18)2)16-6-4-3-5-7-16/h3-7,14,21H,8-13,15H2,1-2H3
• InChIKey: PBPSUPSYBVDJMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.26
• 极化表面积: 53.4 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.756188
• LogD (pH = 7.4): -1.3851535
• Log P: 1.0668216
• 摩尔折射率: 114.571 cm^3
• 极化性: 40.869423 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2