1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 405585
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H22N4O2/c1-9-6-10(2)21(19-9)14-7-20(8-14)17(23)15-11(3)16(13(5)22)18-12(15)4/h6,14,18H,7-8H2,1-5H3
• InChIKey: FNHKOOYQVLQUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.464179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98781276
• LogD (pH = 7.4): 0.99047095
• Log P: 0.99050826
• 摩尔折射率: 100.5946 cm^3
• 极化性: 32.885536 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.5
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3