1-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 776834
• 分子式: C15H23N3
• 平均质量: 245.36322
• 单一同位素质量: 245.18919775
• SMILES: n1(C2CN(C2)CC2CC=CCC2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)CC1CCC=CC1
• InChI: InChI=1S/C15H23N3/c1-12-8-13(2)18(16-12)15-10-17(11-15)9-14-6-4-3-5-7-14/h3-4,8,14-15H,5-7,9-11H2,1-2H3
• InChIKey: MHZYIQBGJMGLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-[1-(cyclohex-3-en-1-ylmethyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24444461
• LogD (pH = 7.4): 1.530356
• Log P: 2.3912857
• 摩尔折射率: 87.2845 cm^3
• 极化性: 28.832355 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.64
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3