N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 608214
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2n(cnc2)CCOC)cc1
• Canonical SMILES: COCCn1cncc1CNC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C15H18N6O3S/c1-23-5-4-21-10-16-6-11(21)7-17-14(22)13-3-2-12(24-13)8-25-15-18-9-19-20-15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: AASNGKFHHVHKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.9746065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0595236
• LogD (pH = 7.4): -0.73648953
• Log P: -0.57115215
• 摩尔折射率: 95.9056 cm^3
• 极化性: 34.978504 Å^3
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.17
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 9