1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 697749
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nnn(c1)C1CCN(CC1)CCC(c1oc(cc1)C)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)CCC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C21H33N5O2/c1-15(2)13-22-21(27)19-14-26(24-23-19)18-8-11-25(12-9-18)10-7-16(3)20-6-5-17(4)28-20/h5-6,14-16,18H,7-13H2,1-4H3,(H,22,27)
• InChIKey: WOBBXBXCBBKEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4439346
• LogD (pH = 7.4): 1.2106682
• Log P: 2.6780822
• 摩尔折射率: 122.2516 cm^3
• 极化性: 41.919113 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.51
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7