1-(4-chlorophenyl)-3-cyclopropyl-5-(1-methanesulfonylpyrrolidin-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 397043
• 分子式: C16H19ClN4O2S
• 平均质量: 366.86566
• 单一同位素质量: 366.09172455
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C1CC1)C1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1C1CCCN1S(=O)(=O)C)C1CC1
• InChI: InChI=1S/C16H19ClN4O2S/c1-24(22,23)20-10-2-3-14(20)16-18-15(11-4-5-11)19-21(16)13-8-6-12(17)7-9-13/h6-9,11,14H,2-5,10H2,1H3
• InChIKey: PSWLIPAFQMDJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-cyclopropyl-5-(1-methanesulfonylpyrrolidin-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chlorophenyl)-3-cyclopropyl-5-(1-methanesulfonylpyrrolidin-2-yl)-1,2,4-triazole
• 别名: 1-(4-chlorophenyl)-3-cyclopropyl-5-[1-(methylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7060926
• LogD (pH = 7.4): 2.7061012
• Log P: 2.7061014
• 摩尔折射率: 93.4504 cm^3
• 极化性: 36.924183 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3