4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase编号: 685467
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1([nH]c(nn1)CCC)NC(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)Nc1nnc([nH]1)CCC
• InChI: InChI=1S/C17H26N6O3/c1-2-3-15-18-16(21-20-15)19-17(25)23-7-6-22(14(11-23)4-8-24)10-13-5-9-26-12-13/h5,9,12,14,24H,2-4,6-8,10-11H2,1H3,(H2,18,19,20,21,25)
• InChIKey: KAGFIXUVJOMUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(3-furylmethyl)-3-(2-hydroxyethyl)-N-(5-propyl-4H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.671847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7079811
• LogD (pH = 7.4): 0.2664765
• Log P: 0.33972335
• 摩尔折射率: 99.708 cm^3
• 极化性: 36.72666 Å^3
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.1
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 7