N-(2-methyl-4-{[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide

• ChemBase编号: 433109
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(ncn[nH]1)C(NC(=O)c1cc(c(NC(=O)c2occc2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C17H17N5O3/c1-10-8-12(16(23)20-11(2)15-18-9-19-22-15)5-6-13(10)21-17(24)14-4-3-7-25-14/h3-9,11H,1-2H3,(H,20,23)(H,21,24)(H,18,19,22)
• InChIKey: HKBKSAUWIGWFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4-{[1-(1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methyl-4-{[1-(2H-1,2,4-triazol-3-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• 别名: N-[2-methyl-4-({[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.223059
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6963232
• LogD (pH = 7.4): 1.6379613
• Log P: 1.6971831
• 摩尔折射率: 94.2937 cm^3
• 极化性: 33.67269 Å^3
• 极化表面积: 112.91 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: 3
• Log P: 0.54
• LOG S: -2.14
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 5