4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

• ChemBase编号: 861852
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCn2nncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C17H20N6O/c1-13-12-14(2)23(20-13)16-6-4-15(5-7-16)17(24)18-8-3-10-22-11-9-19-21-22/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,18,24)
• InChIKey: REURYRDZXBXYRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.411938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3716545
• LogD (pH = 7.4): 1.3729603
• Log P: 1.372977
• 摩尔折射率: 104.3508 cm^3
• 极化性: 34.81295 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.93
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6