N,5-dimethyl-2-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 445543
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(2)23-12-20-21-17(23)11-22(4)19(24)16-10-14(3)25-18(16)15-8-6-5-7-9-15/h5-10,12-13H,11H2,1-4H3
• InChIKey: WWTINACNKQUHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,5-dimethyl-2-phenylfuran-3-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,5-dimethyl-2-phenyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8939362
• LogD (pH = 7.4): 1.8940471
• Log P: 1.8940485
• 摩尔折射率: 98.7813 cm^3
• 极化性: 37.400192 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.8
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5