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

• ChemBase编号: 467692
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(cs2)C(=O)N)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c19-15(25)14-11-27-18(20-14)23-8-6-13(7-9-23)16-21-22-17(26)24(16)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,19,25)(H,22,26)
• InChIKey: VCAZZIXYCGPZOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(4-benzyl-5-oxo-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: 10.499038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.345565
• LogD (pH = 7.4): 2.3452506
• Log P: 2.34557
• 摩尔折射率: 102.2878 cm^3
• 极化性: 38.1011 Å^3
• 极化表面积: 103.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.54
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5