1-{1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 430752
• 分子式: C15H20ClN5O3S2
• 平均质量: 417.934
• 单一同位素质量: 417.06960921
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C15H20ClN5O3S2/c1-10(2)17-15(22)12-9-21(19-18-12)11-4-3-7-20(8-11)26(23,24)14-6-5-13(16)25-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,22)
• InChIKey: YRUBHLZAVYBYIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(5-chlorothiophen-2-ylsulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(5-chloro-2-thienyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2909262
• LogD (pH = 7.4): 2.2909126
• Log P: 2.2909267
• 摩尔折射率: 109.5708 cm^3
• 极化性: 38.812664 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.07
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3