1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 332680
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C17H24N6O2S/c1-11(2)8-18-16(24)14-9-23(21-20-14)13-4-6-22(7-5-13)17(25)15-10-26-12(3)19-15/h9-11,13H,4-8H2,1-3H3,(H,18,24)
• InChIKey: LDFOOKWJQQMVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0002793
• LogD (pH = 7.4): 1.0002643
• Log P: 1.0002826
• 摩尔折射率: 110.3356 cm^3
• 极化性: 37.038425 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.16
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4