5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-cyclopropyl-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 672622
• 分子式: C16H16ClN5
• 平均质量: 313.78474
• 单一同位素质量: 313.10942322
• SMILES: n1n(c(nc1C1CC1)CCn1ncc(c1)Cl)c1ccccc1
• Canonical SMILES: Clc1cnn(c1)CCc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C16H16ClN5/c17-13-10-18-21(11-13)9-8-15-19-16(12-6-7-12)20-22(15)14-4-2-1-3-5-14/h1-5,10-12H,6-9H2
• InChIKey: QINFTCDHGUNKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-cyclopropyl-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(4-chloropyrazol-1-yl)ethyl]-3-cyclopropyl-1-phenyl-1,2,4-triazole
• 别名: 5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-cyclopropyl-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): 3.5416942
• LogD (pH = 7.4): 3.5418494
• Log P: 3.5418513
• 摩尔折射率: 97.9646 cm^3
• 极化性: 33.06175 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: 3.32
• LOG S: -4.32
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5