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

• ChemBase编号: 833242
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(C2(CC2)Cn2cncc2)n(nc(n1)CC(C)C)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(n1)C1(CC1)Cn1cncc1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5/c1-15(2)12-17-21-18(24(22-17)16-6-4-3-5-7-16)19(8-9-19)13-23-11-10-20-14-23/h3-7,10-11,14-15H,8-9,12-13H2,1-2H3
• InChIKey: XVYNRLJCZXXROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-methylpropyl)-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(imidazol-1-ylmethyl)cyclopropyl]-3-(2-methylpropyl)-1-phenyl-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-isobutyl-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): 3.3533597
• LogD (pH = 7.4): 3.9278493
• Log P: 4.002818
• 摩尔折射率: 95.7585 cm^3
• 极化性: 36.70155 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.57
• LOG S: -4.59
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6