3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 425311
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)c1ccccc1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-24-22(28)26(18-5-3-2-4-6-18)20(23-24)16-9-11-25(12-10-16)21(27)19-14-15-7-8-17(19)13-15/h2-8,15-17,19H,9-14H2,1H3/t15-,17+,19+/m1/s1
• InChIKey: PZMOPXGAGNEYHV-AYBZRNKSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]piperidin-4-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6762943
• LogD (pH = 7.4): 2.6762965
• Log P: 2.6762965
• 摩尔折射率: 107.7469 cm^3
• 极化性: 40.903645 Å^3
• 极化表面积: 56.22 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: 1.33
• LOG S: -3.1
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3