5-chloro-3-ethyl-4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 766470
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1nn(c(c1CN1CCC1c1cccc(c1)OC)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-4-15-14(17(18)20(2)19-15)11-21-9-8-16(21)12-6-5-7-13(10-12)22-3/h5-7,10,16H,4,8-9,11H2,1-3H3
• InChIKey: CQBXNULUQHYHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-ethyl-4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 5-chloro-3-ethyl-4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-1-methylpyrazole
• 别名: 5-chloro-3-ethyl-4-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7067301
• LogD (pH = 7.4): 2.9146912
• Log P: 3.0084677
• 摩尔折射率: 101.1708 cm^3
• 极化性: 34.671505 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.81
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5