(1R,2R,3R,4S)-N-cyclopropyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 698690
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c([nH]nc1c1ccccc1)[C@H]1[C@H](C(=O)NC2CC2)[C@H]2C=C[C@@H]1C2
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@H]([C@H]1c1[nH]nc(n1)c1ccccc1)C2)NC1CC1
• InChI: InChI=1S/C19H20N4O/c24-19(20-14-8-9-14)16-13-7-6-12(10-13)15(16)18-21-17(22-23-18)11-4-2-1-3-5-11/h1-7,12-16H,8-10H2,(H,20,24)(H,21,22,23)/t12-,13+,15-,16-/m1/s1
• InChIKey: MGALHUXKTXITRO-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3R,4S)-N-cyclopropyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2R,3R,4S)-N-cyclopropyl-3-(5-phenyl-2H-1,2,4-triazol-3-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2R*,3R*,4S*)-N-cyclopropyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.596416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7453706
• LogD (pH = 7.4): 2.7197132
• Log P: 2.745723
• 摩尔折射率: 103.9541 cm^3
• 极化性: 35.564236 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4