5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 658401
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(cc(oc1CC)C(=O)NC(c1ncn[nH]1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H23N5O2/c1-3-13-12(9-21-6-4-5-7-21)8-14(23-13)16(22)19-11(2)15-17-10-18-20-15/h8,10-11H,3-7,9H2,1-2H3,(H,19,22)(H,17,18,20)
• InChIKey: XXYIBSOVWRVOKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.483315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4189706
• LogD (pH = 7.4): 0.29615265
• Log P: 0.59262526
• 摩尔折射率: 89.4764 cm^3
• 极化性: 32.87724 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 1.34
• LOG S: -2.66
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 6