1-(3-chlorophenyl)-3-methyl-5-[2-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 640134
• 分子式: C15H16ClN5
• 平均质量: 301.77404
• 单一同位素质量: 301.10942322
• SMILES: c1(n(nc(n1)C)c1cc(Cl)ccc1)CC(n1nccc1)C
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1CC(n1cccn1)C)C
• InChI: InChI=1S/C15H16ClN5/c1-11(20-8-4-7-17-20)9-15-18-12(2)19-21(15)14-6-3-5-13(16)10-14/h3-8,10-11H,9H2,1-2H3
• InChIKey: HABUVKXNTGPNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-3-methyl-5-[2-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chlorophenyl)-3-methyl-5-[2-(pyrazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(3-chlorophenyl)-3-methyl-5-[2-(1H-pyrazol-1-yl)propyl]-1H-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): 3.2368283
• LogD (pH = 7.4): 3.2371447
• Log P: 3.2371488
• 摩尔折射率: 94.9842 cm^3
• 极化性: 31.917759 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: 2.98
• LOG S: -3.95
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4