4-{[3-(2-chlorophenoxy)azetidin-1-yl]methyl}-5-cyclopropyl-1-methyl-1H-pyrazole

• ChemBase编号: 427733
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(Oc2c(Cl)cccc2)C1
• Canonical SMILES: Clc1ccccc1OC1CN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C17H20ClN3O/c1-20-17(12-6-7-12)13(8-19-20)9-21-10-14(11-21)22-16-5-3-2-4-15(16)18/h2-5,8,12,14H,6-7,9-11H2,1H3
• InChIKey: VOPKFPOECJWMSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.9054 cm^3
• 极化性: 33.930447 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6108363
• LogD (pH = 7.4): 3.090832
• Log P: 3.1021698

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.77