N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

• ChemBase编号: 326632
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C12(C(=O)N(C3CC3)Cc3ccc(cc3)OCC)CC3(n4ncnc4)CC(C2)CC(C1)C3
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1)C1CC1
• InChI: InChI=1S/C25H32N4O2/c1-2-31-22-7-3-18(4-8-22)14-28(21-5-6-21)23(30)24-10-19-9-20(11-24)13-25(12-19,15-24)29-17-26-16-27-29/h3-4,7-8,16-17,19-21H,2,5-6,9-15H2,1H3
• InChIKey: ITYMHCYATVYLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3270671
• LogD (pH = 7.4): 3.3273132
• Log P: 3.3273163
• 摩尔折射率: 130.5958 cm^3
• 极化性: 46.121998 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7