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

• ChemBase编号: 746277
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C22H31N5O/c1-4-17-5-7-18(8-6-17)19-15-20(24-23-19)21(28)27-11-9-22(10-12-27)16-25(2)13-14-26(22)3/h5-8,15H,4,9-14,16H2,1-3H3,(H,23,24)
• InChIKey: PINFRCMDDSWNJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.546873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90990585
• LogD (pH = 7.4): 0.69191885
• Log P: 1.8538288
• 摩尔折射率: 114.2919 cm^3
• 极化性: 44.560715 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.05
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3