3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 641926
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: n1c(n(nc1C1CC1)CC)C1Cc2c(CC1)cccc2
• Canonical SMILES: CCn1nc(nc1C1CCc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C17H21N3/c1-2-20-17(18-16(19-20)13-8-9-13)15-10-7-12-5-3-4-6-14(12)11-15/h3-6,13,15H,2,7-11H2,1H3
• InChIKey: CLJMFCLSAYLGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-ethyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.250185
• LogD (pH = 7.4): 4.250527
• Log P: 4.250531
• 摩尔折射率: 92.4848 cm^3
• 极化性: 30.572393 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.69
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3