2-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 379646
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: c1ccc(nc1)n1nc(nc1[C@@H]1C[C@H]2C[C@@H]1C=C2)C1CC1
• InChI: InChI=1S/C17H18N4/c1-2-8-18-15(3-1)21-17(19-16(20-21)12-6-7-12)14-10-11-4-5-13(14)9-11/h1-5,8,11-14H,6-7,9-10H2/t11-,13+,14-/m1/s1
• InChIKey: WWDFLEXHAOONTH-KWCYVHTRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-cyclopropyl-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5550864
• LogD (pH = 7.4): 3.5552032
• Log P: 3.5552049
• 摩尔折射率: 83.2275 cm^3
• 极化性: 30.782972 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.52
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3