N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 494250
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C16H22N4O/c21-16(15-9-14-10-17-5-6-20(14)19-15)18-4-3-13-8-11-1-2-12(13)7-11/h1-2,9,11-13,17H,3-8,10H2,(H,18,21)/t11-,12+,13-/m1/s1
• InChIKey: UGDXKCDBSNILEG-FRRDWIJNSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75640005
• LogD (pH = 7.4): 0.73523474
• Log P: 0.95281774
• 摩尔折射率: 93.9546 cm^3
• 极化性: 31.095304 Å^3
• 极化表面积: 58.95 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: 1.31
• LOG S: -2.41
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4