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

• ChemBase编号: 373224
• 分子式: C18H28N6O4S
• 平均质量: 424.51772
• 单一同位素质量: 424.18927441
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1S(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H28N6O4S/c1-12(2)19-18(25)16-11-23(22-20-16)10-8-15-7-5-6-9-24(15)29(26,27)17-13(3)21-28-14(17)4/h11-12,15H,5-10H2,1-4H3,(H,19,25)
• InChIKey: PGBRMAZFLSAYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-2-yl]ethyl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{1-[(3,5-dimethyl-4-isoxazolyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77445084
• LogD (pH = 7.4): 0.77443963
• Log P: 0.7744533
• 摩尔折射率: 119.99 cm^3
• 极化性: 41.33769 Å^3
• 极化表面积: 123.22 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: 2.29
• LOG S: -3.73
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 5