1-{1-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 706653
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(C2CN(C2)CC(Cc2cc3c(OCO3)cc2)C)nc(cc1C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(6-16-4-5-18-19(8-16)24-12-23-18)9-21-10-17(11-21)22-15(3)7-14(2)20-22/h4-5,7-8,13,17H,6,9-12H2,1-3H3
• InChIKey: ZCXVBKAVYVPJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]azetidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-{1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]azetidin-3-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72948563
• LogD (pH = 7.4): 2.4773762
• Log P: 3.0848334
• 摩尔折射率: 104.63 cm^3
• 极化性: 36.247173 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.67
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5