3-[(dimethylamino)methyl]-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 512328
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(C1)(O)CN(C)C)C
• InChI: InChI=1S/C16H28N4O3/c1-5-23-9-8-20-14(10-13(2)17-20)15(21)19-7-6-16(22,12-19)11-18(3)4/h10,22H,5-9,11-12H2,1-4H3
• InChIKey: HUJAROANDNHGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9353065
• LogD (pH = 7.4): -2.33729
• Log P: -0.73918486
• 摩尔折射率: 100.8619 cm^3
• 极化性: 34.06031 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.29
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7