1-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 467105
• 分子式: C19H27N5O5S
• 平均质量: 437.51318
• 单一同位素质量: 437.17328999
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)n1nnc(c1)C(=O)NC(C)C)OC
• InChI: InChI=1S/C19H27N5O5S/c1-13(2)20-19(25)16-12-24(22-21-16)14-6-5-9-23(11-14)30(26,27)18-10-15(28-3)7-8-17(18)29-4/h7-8,10,12-14H,5-6,9,11H2,1-4H3,(H,20,25)
• InChIKey: KPMODHHGITWZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,5-dimethoxybenzenesulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2,5-dimethoxyphenyl)sulfonyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.84098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2591052
• LogD (pH = 7.4): 1.2590915
• Log P: 1.2591054
• 摩尔折射率: 122.2668 cm^3
• 极化性: 43.13453 Å^3
• 极化表面积: 115.65 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: 9
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.08
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 3