5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(ethoxymethyl)-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 859325
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(n(nc1COCC)CC)c1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: CCOCc1nn(c(n1)c1ccc(cc1)Cn1nc(cc1C)C)CC
• InChI: InChI=1S/C19H25N5O/c1-5-23-19(20-18(22-23)13-25-6-2)17-9-7-16(8-10-17)12-24-15(4)11-14(3)21-24/h7-11H,5-6,12-13H2,1-4H3
• InChIKey: QXOOKPYYMZJAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(ethoxymethyl)-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-(ethoxymethyl)-1-ethyl-1,2,4-triazole
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-(ethoxymethyl)-1-ethyl-1H-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): 3.1295402
• LogD (pH = 7.4): 3.1322827
• Log P: 3.1323178
• 摩尔折射率: 133.0693 cm^3
• 极化性: 38.021076 Å^3
• 极化表面积: 57.76 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: 3.22
• LOG S: -4.42
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7