4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 711608
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(C2CN(C(=O)c3cc(n4cnnc4)ccc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H18N6O/c1-12-6-13(2)23(20-12)16-8-21(9-16)17(24)14-4-3-5-15(7-14)22-10-18-19-11-22/h3-7,10-11,16H,8-9H2,1-2H3
• InChIKey: OEHLUSHNZJSYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]phenyl}-1,2,4-triazole
• 别名: 4-(3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}phenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51987445
• LogD (pH = 7.4): 0.52266985
• Log P: 0.5227056
• 摩尔折射率: 113.5292 cm^3
• 极化性: 34.093403 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.97
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3