5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 483152
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: C1(c2nc(n[nH]2)CCc2ccccc2)(CC1)Cn1cncc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H19N5/c1-2-4-14(5-3-1)6-7-15-19-16(21-20-15)17(8-9-17)12-22-11-10-18-13-22/h1-5,10-11,13H,6-9,12H2,(H,19,20,21)
• InChIKey: VZCAPIUKZOOHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.013878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5151658
• LogD (pH = 7.4): 3.0888736
• Log P: 3.164872
• 摩尔折射率: 86.6306 cm^3
• 极化性: 32.258766 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6