1-tert-butyl-3-(cyclopropylmethyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 625737
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(n(nc(n1)CC1CC1)C(C)(C)C)C(n1ncc(c1)C)C
• Canonical SMILES: CC(c1nc(nn1C(C)(C)C)CC1CC1)n1ncc(c1)C
• InChI: InChI=1S/C16H25N5/c1-11-9-17-20(10-11)12(2)15-18-14(8-13-6-7-13)19-21(15)16(3,4)5/h9-10,12-13H,6-8H2,1-5H3
• InChIKey: MNAXNQKDVGTMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-(cyclopropylmethyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-(cyclopropylmethyl)-5-[1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-(cyclopropylmethyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-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): 3.2661588
• LogD (pH = 7.4): 3.266335
• Log P: 3.2663374
• 摩尔折射率: 106.9179 cm^3
• 极化性: 31.863586 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.58
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5