1-(1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 687809
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: n1(C2CN(C2)Cc2cn(nc2)c2cc(Cl)ccc2)nc(cc1C)C
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H20ClN5/c1-13-6-14(2)24(21-13)18-11-22(12-18)9-15-8-20-23(10-15)17-5-3-4-16(19)7-17/h3-8,10,18H,9,11-12H2,1-2H3
• InChIKey: HRMYOLLZEVHLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethylpyrazole
• 别名: 1-(1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.223183
• LogD (pH = 7.4): 3.022843
• Log P: 3.0532603
• 摩尔折射率: 108.202 cm^3
• 极化性: 37.273922 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.19
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4