1-butyl-3-cyclopropyl-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole

• ChemBase编号: 502755
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(nc(nn1CCCC)C1CC1)[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CCCCn1nc(nc1[C@@H]1C[C@H]1c1ccccc1)C1CC1
• InChI: InChI=1S/C18H23N3/c1-2-3-11-21-18(19-17(20-21)14-9-10-14)16-12-15(16)13-7-5-4-6-8-13/h4-8,14-16H,2-3,9-12H2,1H3/t15-,16+/m0/s1
• InChIKey: YVKOZRYLERNOQK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-cyclopropyl-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-cyclopropyl-5-[(1R,2R)-2-phenylcyclopropyl]-1,2,4-triazole
• 别名: 1-butyl-3-cyclopropyl-5-[(1R*,2R*)-2-phenylcyclopropyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5515485
• LogD (pH = 7.4): 4.5518603
• Log P: 4.551864
• 摩尔折射率: 96.5162 cm^3
• 极化性: 32.49518 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.88
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6