2-(adamantan-1-yl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 710958
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(n[nH]c1CCNC(=O)CC12CC3CC(C2)CC(C1)C3)c1ccncc1
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c27-19(13-21-10-14-7-15(11-21)9-16(8-14)12-21)23-6-3-18-24-20(26-25-18)17-1-4-22-5-2-17/h1-2,4-5,14-16H,3,6-13H2,(H,23,27)(H,24,25,26)
• InChIKey: DFFZYEFGBGSACD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.484527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6356812
• LogD (pH = 7.4): 2.603945
• Log P: 2.6373093
• 摩尔折射率: 114.4111 cm^3
• 极化性: 40.435406 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6