5-(4-chloro-1H-pyrazol-3-yl)-3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 770895
• 分子式: C16H16ClN5
• 平均质量: 313.78474
• 单一同位素质量: 313.10942322
• SMILES: c1(nc(nn1CCc1ccccc1)C1CC1)c1c(c[nH]n1)Cl
• Canonical SMILES: Clc1c[nH]nc1c1nc(nn1CCc1ccccc1)C1CC1
• InChI: InChI=1S/C16H16ClN5/c17-13-10-18-20-14(13)16-19-15(12-6-7-12)21-22(16)9-8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,18,20)
• InChIKey: QYCYYKGZKWNSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1H-pyrazol-3-yl)-3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-1H-pyrazol-3-yl)-3-cyclopropyl-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-(4-chloro-1H-pyrazol-3-yl)-3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.562318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2102737
• LogD (pH = 7.4): 4.2102747
• Log P: 4.2102776
• 摩尔折射率: 108.7485 cm^3
• 极化性: 33.093918 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.42
• LOG S: -3.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5