4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(diphenylmethyl)-4H-1,2,4-triazole

• ChemBase编号: 688109
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C20H19N5/c1-15-13-18(24(2)23-15)25-14-21-22-20(25)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,19H,1-2H3
• InChIKey: PWNPFTXWQHCMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(diphenylmethyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(2,5-dimethylpyrazol-3-yl)-3-(diphenylmethyl)-1,2,4-triazole
• 别名: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(diphenylmethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0496688
• LogD (pH = 7.4): 3.0585601
• Log P: 3.0586746
• 摩尔折射率: 120.8029 cm^3
• 极化性: 37.13127 Å^3
• 极化表面积: 48.53 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: 3.49
• LOG S: -4.58
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4