2-{[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

• ChemBase编号: 656139
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1(nc2c(n1)cccc2)Cc1nc(nn1CC)CC1CC1
• Canonical SMILES: CCn1nc(nc1Cn1nc2c(n1)cccc2)CC1CC1
• InChI: InChI=1S/C15H18N6/c1-2-20-15(16-14(19-20)9-11-7-8-11)10-21-17-12-5-3-4-6-13(12)18-21/h3-6,11H,2,7-10H2,1H3
• InChIKey: NCWIBGGOLFFDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole
• IUPAC传统名: 2-{[5-(cyclopropylmethyl)-2-ethyl-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazole
• 别名: 2-{[3-(cyclopropylmethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.934868
• LogD (pH = 7.4): 2.9349334
• Log P: 2.9349341
• 摩尔折射率: 102.9606 cm^3
• 极化性: 31.203432 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.68
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5