3-{1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 816419
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)C23CC4(n5ncnc5)CC(C3)CC(C4)C2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(C12CC3CC(C1)CC(C2)(C3)n1cncn1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c27-19(25-10-18(11-25)17-2-1-3-22-9-17)20-5-15-4-16(6-20)8-21(7-15,12-20)26-14-23-13-24-26/h1-3,9,13-16,18H,4-8,10-12H2
• InChIKey: MVIGVKRUMCFBME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(1H-1,2,4-triazol-1-yl)adamantane-1-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[3-(1,2,4-triazol-1-yl)adamantane-1-carbonyl]azetidin-3-yl}pyridine
• 别名: 3-(1-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.137186
• LogD (pH = 7.4): 1.2208248
• Log P: 1.2220318
• 摩尔折射率: 112.8111 cm^3
• 极化性: 39.028885 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.18
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3