1-{2-[4-(5-fluoro-2-methylbenzenesulfonyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 451997
• 分子式: C19H27FN6O3S
• 平均质量: 438.5194832
• 单一同位素质量: 438.18493797
• SMILES: S(=O)(=O)(N1CCN(CC1)CCn1nnc(c1)C(=O)NC(C)C)c1cc(ccc1C)F
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)S(=O)(=O)c1cc(F)ccc1C)C
• InChI: InChI=1S/C19H27FN6O3S/c1-14(2)21-19(27)17-13-25(23-22-17)9-6-24-7-10-26(11-8-24)30(28,29)18-12-16(20)5-4-15(18)3/h4-5,12-14H,6-11H2,1-3H3,(H,21,27)
• InChIKey: LIOXQCLZJRGMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(5-fluoro-2-methylbenzenesulfonyl)piperazin-1-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[4-(5-fluoro-2-methylbenzenesulfonyl)piperazin-1-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{4-[(5-fluoro-2-methylphenyl)sulfonyl]-1-piperazinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2317144
• LogD (pH = 7.4): 1.6045157
• Log P: 1.6121264
• 摩尔折射率: 123.4369 cm^3
• 极化性: 42.81898 Å^3
• 极化表面积: 100.43 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: 8
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.33
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5