3,5-dimethyl-1-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]-1H-pyrazole

• ChemBase编号: 390987
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(C2CN(C(=O)C3Cc4c(OCC3)cccc4)C2)nc(cc1C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N3O2/c1-13-9-14(2)22(20-13)17-11-21(12-17)19(23)16-7-8-24-18-6-4-3-5-15(18)10-16/h3-6,9,16-17H,7-8,10-12H2,1-2H3
• InChIKey: GNXQLJPBZIXXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)azetidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)azetidin-3-yl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0538135
• LogD (pH = 7.4): 2.056475
• Log P: 2.056509
• 摩尔折射率: 103.3231 cm^3
• 极化性: 35.412914 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.87
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2