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

• ChemBase编号: 696529
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nnn(c1)C1CCN(Cc2cocc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cocc1)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)9-18-17(23)16-11-22(20-19-16)15-3-6-21(7-4-15)10-14-5-8-24-12-14/h5,8,11-13,15H,3-4,6-7,9-10H2,1-2H3,(H,18,23)
• InChIKey: VDANGGFVNYILJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-furylmethyl)-4-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86287344
• LogD (pH = 7.4): 0.9025881
• Log P: 1.6162246
• 摩尔折射率: 103.2428 cm^3
• 极化性: 34.719063 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.15
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5