3-cyclopropyl-1-phenyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole

• ChemBase编号: 590691
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1nccn1C(c1nc(nn1c1ccccc1)C1CC1)C)C
• InChI: InChI=1S/C19H23N5/c1-13(2)18-20-11-12-23(18)14(3)19-21-17(15-9-10-15)22-24(19)16-7-5-4-6-8-16/h4-8,11-15H,9-10H2,1-3H3
• InChIKey: NWQWXLYSFDAYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-phenyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[1-(2-isopropylimidazol-1-yl)ethyl]-1-phenyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4134812
• LogD (pH = 7.4): 4.3034706
• Log P: 4.441947
• 摩尔折射率: 95.5445 cm^3
• 极化性: 36.700977 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.56
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5