N-[(6-methylpyridin-2-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide

• ChemBase编号: 480765
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C12(n3ncnc3)CC3(C(=O)NCc4nc(ccc4)C)CC(C2)CC(C1)C3
• Canonical SMILES: Cc1cccc(n1)CNC(=O)C12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C20H25N5O/c1-14-3-2-4-17(24-14)10-22-18(26)19-6-15-5-16(7-19)9-20(8-15,11-19)25-13-21-12-23-25/h2-4,12-13,15-16H,5-11H2,1H3,(H,22,26)
• InChIKey: BJTBLFPDKYXERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)adamantane-1-carboxamide
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-3-(1H-1,2,4-triazol-1-yl)-1-adamantanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.866566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3474914
• LogD (pH = 7.4): 1.4329007
• Log P: 1.4341086
• 摩尔折射率: 109.1885 cm^3
• 极化性: 37.83844 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.56
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4