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

• ChemBase编号: 668993
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C17H24N6O/c1-13(2)19-17(24)16-12-23(21-20-16)15-6-9-22(10-7-15)11-14-5-3-4-8-18-14/h3-5,8,12-13,15H,6-7,9-11H2,1-2H3,(H,19,24)
• InChIKey: YLADBCRREXFNFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.843227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.901853
• LogD (pH = 7.4): 0.6272244
• Log P: 0.8688584
• 摩尔折射率: 103.4735 cm^3
• 极化性: 35.09736 Å^3
• 极化表面积: 75.94 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: 1.49
• LOG S: -3.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4