1-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 696570
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1(C2CN(C2)Cc2n(cc(c2)C(=O)C)C)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C16H22N4O/c1-11-5-12(2)20(17-11)16-9-19(10-16)8-15-6-14(13(3)21)7-18(15)4/h5-7,16H,8-10H2,1-4H3
• InChIKey: IBUBOEDAULUROG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896889
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.831053
• LogD (pH = 7.4): 1.1388643
• Log P: 1.144606
• 摩尔折射率: 94.9713 cm^3
• 极化性: 31.542032 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.03
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4