2-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 788344
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(cs2)C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H18N6O2S/c18-14(24)13-10-26-17(19-13)22-8-4-5-11(9-22)15-20-21-16(25)23(15)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,18,24)(H,21,25)
• InChIKey: GMTLKCMNSPNHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-piperidinyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.253987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.434891
• LogD (pH = 7.4): 2.4293835
• Log P: 2.434963
• 摩尔折射率: 97.2988 cm^3
• 极化性: 36.258087 Å^3
• 极化表面积: 103.92 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: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.46
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4