1-{2-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 364426
• 分子式: C19H25ClFN5O3S
• 平均质量: 457.9499032
• 单一同位素质量: 457.13506659
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1S(=O)(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C19H25ClFN5O3S/c1-13(2)22-19(27)18-12-25(24-23-18)10-8-14-5-3-4-9-26(14)30(28,29)15-6-7-17(21)16(20)11-15/h6-7,11-14H,3-5,8-10H2,1-2H3,(H,22,27)
• InChIKey: VYOWAAASZKUPPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-2-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{1-[(3-chloro-4-fluorophenyl)sulfonyl]-2-piperidinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8257227
• LogD (pH = 7.4): 2.8257093
• Log P: 2.825723
• 摩尔折射率: 123.828 cm^3
• 极化性: 43.403038 Å^3
• 极化表面积: 97.19 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: 7
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.49
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5