N-cyclopropyl-1-(2-{1-[2-(trifluoromethoxy)benzenesulfonyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 516314
• 分子式: C20H24F3N5O4S
• 平均质量: 487.4958696
• 单一同位素质量: 487.15010993
• SMILES: S(=O)(=O)(N1C(CCn2nnc(c2)C(=O)NC2CC2)CCCC1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1S(=O)(=O)c1ccccc1OC(F)(F)F)NC1CC1
• InChI: InChI=1S/C20H24F3N5O4S/c21-20(22,23)32-17-6-1-2-7-18(17)33(30,31)28-11-4-3-5-15(28)10-12-27-13-16(25-26-27)19(29)24-14-8-9-14/h1-2,6-7,13-15H,3-5,8-12H2,(H,24,29)
• InChIKey: XTONMXARTUPRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(2-{1-[2-(trifluoromethoxy)benzenesulfonyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(2-{1-[2-(trifluoromethoxy)benzenesulfonyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[2-(1-{[2-(trifluoromethoxy)phenyl]sulfonyl}-2-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2022693
• LogD (pH = 7.4): 3.2022557
• Log P: 3.2022696
• 摩尔折射率: 119.9209 cm^3
• 极化性: 42.980213 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.83
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 7