N-methyl-3-(5-methylfuran-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase编号: 675468
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cc(c2oc(cc2)C)ccc1)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13(2)23-12-20-21-18(23)11-22(4)19(24)16-7-5-6-15(10-16)17-9-8-14(3)25-17/h5-10,12-13H,11H2,1-4H3
• InChIKey: PHDSLEJCKCKPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-2-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(5-methyl-2-furyl)benzamide

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: 37.390896 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: 2.03
• LOG S: -3.4
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5