N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 793315
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(C(=O)NCC(N2CCCC2)c2occc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C13H17N5O2/c19-13(10-8-15-17-16-10)14-9-11(12-4-3-7-20-12)18-5-1-2-6-18/h3-4,7-8,11H,1-2,5-6,9H2,(H,14,19)(H,15,16,17)
• InChIKey: ZAWUMYZZXAVLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.9482327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9091494
• LogD (pH = 7.4): -1.3802904
• Log P: -1.3865751
• 摩尔折射率: 74.1888 cm^3
• 极化性: 27.465702 Å^3
• 极化表面积: 87.05 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: 2
• Log P: -0.32
• LOG S: -2.25
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5