2-methyl-4-{3-methyl-5-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 464230
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)C12CC3(n4ncnc4)CC(C2)CC(C1)C3
• Canonical SMILES: Cc1nn(c(n1)C12CC3CC(C1)CC(C2)(C3)n1cncn1)c1ccnc(c1)C
• InChI: InChI=1S/C21H25N7/c1-14-5-18(3-4-23-14)28-19(25-15(2)26-28)20-7-16-6-17(8-20)10-21(9-16,11-20)27-13-22-12-24-27/h3-5,12-13,16-17H,6-11H2,1-2H3
• InChIKey: ZFZDUUHAAHNRPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71762055
• LogD (pH = 7.4): 1.4726604
• Log P: 2.2105908
• 摩尔折射率: 118.3944 cm^3
• 极化性: 40.739624 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.08
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3