5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 432067
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: C1(c2n(ncn2)CCc2ccccc2)(CC1)Cn1cncc1
• Canonical SMILES: c1ccc(cc1)CCn1ncnc1C1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H19N5/c1-2-4-15(5-3-1)6-10-22-16(19-13-20-22)17(7-8-17)12-21-11-9-18-14-21/h1-5,9,11,13-14H,6-8,10,12H2
• InChIKey: PQAXIMFZUUXLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.6
• 极化表面积: 48.53 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.970535
• LogD (pH = 7.4): 2.4351583
• Log P: 2.5028536
• 摩尔折射率: 97.2669 cm^3
• 极化性: 32.257233 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6