2-(adamantan-1-yl)-N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

• ChemBase编号: 860787
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C19H28N4O/c1-23-18(20-11-21-23)17(15-2-3-15)22-16(24)10-19-7-12-4-13(8-19)6-14(5-12)9-19/h11-15,17H,2-10H2,1H3,(H,22,24)
• InChIKey: JLABWXQZIHECQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.991981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.260616
• LogD (pH = 7.4): 2.260656
• Log P: 2.2606575
• 摩尔折射率: 103.3608 cm^3
• 极化性: 35.77733 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5