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

• ChemBase编号: 606933
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nnn(c1)CCC1N(C(=O)C2CCC2)CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCC1CCCCN1C(=O)C1CCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)19-17(24)16-12-22(21-20-16)11-9-15-8-3-4-10-23(15)18(25)14-6-5-7-14/h12-15H,3-11H2,1-2H3,(H,19,24)
• InChIKey: ORROKKKISSIZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-cyclobutanecarbonylpiperidin-2-yl)ethyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(1-cyclobutanecarbonylpiperidin-2-yl)ethyl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[1-(cyclobutylcarbonyl)-2-piperidinyl]ethyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6937748
• LogD (pH = 7.4): 1.6937628
• Log P: 1.6937764
• 摩尔折射率: 107.057 cm^3
• 极化性: 36.511917 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.5
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5