N-(1-{1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl}ethyl)methanesulfonamide

• ChemBase编号: 605776
• 分子式: C15H21ClN4O3S
• 平均质量: 372.87024
• 单一同位素质量: 372.10228923
• SMILES: c1(n(nc(n1)CCOC)Cc1ccc(Cl)cc1)C(NS(=O)(=O)C)C
• Canonical SMILES: COCCc1nn(c(n1)C(NS(=O)(=O)C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H21ClN4O3S/c1-11(19-24(3,21)22)15-17-14(8-9-23-2)18-20(15)10-12-4-6-13(16)7-5-12/h4-7,11,19H,8-10H2,1-3H3
• InChIKey: BUCYXMXWDDLWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(1-{2-[(4-chlorophenyl)methyl]-5-(2-methoxyethyl)-1,2,4-triazol-3-yl}ethyl)methanesulfonamide
• 别名: N-{1-[1-(4-chlorobenzyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.330339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7654774
• LogD (pH = 7.4): 1.7650377
• Log P: 1.7655035
• 摩尔折射率: 104.6692 cm^3
• 极化性: 36.53654 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7