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

• ChemBase编号: 392134
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[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)CCc1ccccc1)C2)NC1CC1
• InChI: InChI=1S/C21H24N4O/c26-21(22-16-9-10-16)19-15-8-7-14(12-15)18(19)20-23-17(24-25-20)11-6-13-4-2-1-3-5-13/h1-5,7-8,14-16,18-19H,6,9-12H2,(H,22,26)(H,23,24,25)/t14-,15+,18-,19-/m1/s1
• InChIKey: FUFXDXICZDEQOE-WTLGNFPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,3R,4S)-N-cyclopropyl-3-[3-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-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: 8.896741
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1284864
• LogD (pH = 7.4): 3.1155066
• Log P: 3.12874
• 摩尔折射率: 102.4903 cm^3
• 极化性: 38.41099 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6