1-[1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 664135
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(C2CN(C2)Cc2ccc(cc2)OCCn2cncc2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H25N5O/c1-16-11-17(2)25(22-16)19-13-24(14-19)12-18-3-5-20(6-4-18)26-10-9-23-8-7-21-15-23/h3-8,11,15,19H,9-10,12-14H2,1-2H3
• InChIKey: XSNBNCBXQWEVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)azetidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-(1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}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): 0.38950986
• LogD (pH = 7.4): 1.9729639
• Log P: 2.1126528
• 摩尔折射率: 113.4392 cm^3
• 极化性: 39.02103 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.4
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7