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

• ChemBase编号: 356070
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H29N5O2/c1-5-14-12-15(22(4)19-14)17(25)23-11-10-21(3)18(13-23)7-6-16(24)20(2)9-8-18/h12H,5-11,13H2,1-4H3
• InChIKey: PTURMYXFQIYPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.260435
• LogD (pH = 7.4): -0.5903981
• Log P: -0.18583764
• 摩尔折射率: 108.59 cm^3
• 极化性: 36.89908 Å^3
• 极化表面积: 61.68 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: 0
• Log P: -0.55
• LOG S: -2.57
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2