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

• ChemBase编号: 378767
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: n1(c(nc(n1)C1CC1)C12CC3(n4ncnc4)CC(C2)CC(C1)C3)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1C12CC3CC(C1)CC(C2)(C3)n1cncn1)C1CC1
• InChI: InChI=1S/C22H25N7/c1-2-6-24-18(3-1)29-20(26-19(27-29)17-4-5-17)21-8-15-7-16(9-21)11-22(10-15,12-21)28-14-23-13-25-28/h1-3,6,13-17H,4-5,7-12H2
• InChIKey: CHEUQQYQWBFDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-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-{3-cyclopropyl-5-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-cyclopropyl-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): 3.3511207
• LogD (pH = 7.4): 3.3514314
• Log P: 3.3514352
• 摩尔折射率: 121.5156 cm^3
• 极化性: 41.270927 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.46
• LOG S: -4.12
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4