3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide

• ChemBase编号: 689584
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C12(C(=O)NC(c3ncn[nH]3)C)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C17H26N4O/c1-11(13-18-10-19-21-13)20-14(22)17-6-12-4-15(2,8-17)7-16(3,5-12)9-17/h10-12H,4-9H2,1-3H3,(H,20,22)(H,18,19,21)
• InChIKey: DVMUNGJDPYIYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide
• 别名: 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.2236395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3798013
• LogD (pH = 7.4): 2.3215292
• Log P: 2.3806722
• 摩尔折射率: 85.3524 cm^3
• 极化性: 32.90361 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3