1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 333455
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(C2CN(C(=O)CCc3c(n(nc3C)C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H25N5O/c1-11-8-12(2)22(18-11)15-9-21(10-15)17(23)7-6-16-13(3)19-20(5)14(16)4/h8,15H,6-7,9-10H2,1-5H3
• InChIKey: NHWMQJUFSIULSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}-1,3,5-trimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8983028
• LogD (pH = 7.4): 0.9034525
• Log P: 0.9035184
• 摩尔折射率: 112.6616 cm^3
• 极化性: 33.884197 Å^3
• 极化表面积: 55.95 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: 0.34
• LOG S: -3.1
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4