1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 726011
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC(C)(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CC(C)(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-12(2)18-16(24)14-11-22(20-19-14)13-6-8-21(9-7-13)15(23)10-17(3,4)5/h11-13H,6-10H2,1-5H3,(H,18,24)
• InChIKey: ZHRCCLPPCLJWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3,3-dimethylbutanoyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2396501
• LogD (pH = 7.4): 1.239637
• Log P: 1.2396508
• 摩尔折射率: 104.0628 cm^3
• 极化性: 35.396023 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4