5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 681635
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(23-17-5-2-1-3-6-17)20-13-18-14-25(9-4-10-26(18)24-20)22(28)19-12-15-7-8-16(19)11-15/h1-3,5-8,13,15-16,19H,4,9-12,14H2,(H,23,27)/t15-,16+,19+/m1/s1
• InChIKey: FQFIZFHVTDWUCW-GJYPPUQNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.552908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2728899
• LogD (pH = 7.4): 2.2728894
• Log P: 2.2728922
• 摩尔折射率: 120.7235 cm^3
• 极化性: 40.635426 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.04
• LOG S: -2.83
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3