3-cyclopentyl-5-(1H-imidazol-1-ylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 720782
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(n(nc1C1CCCC1)CCc1ccccc1)Cn1cncc1
• Canonical SMILES: C1CCC(C1)c1nn(c(n1)Cn1cncc1)CCc1ccccc1
• InChI: InChI=1S/C19H23N5/c1-2-6-16(7-3-1)10-12-24-18(14-23-13-11-20-15-23)21-19(22-24)17-8-4-5-9-17/h1-3,6-7,11,13,15,17H,4-5,8-10,12,14H2
• InChIKey: QWIJLWCENPFOST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.14

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0431466
• LogD (pH = 7.4): 3.615804
• Log P: 3.6829965
• 摩尔折射率: 106.5198 cm^3
• 极化性: 35.940357 Å^3
• 极化表面积: 48.53 Å^2