5-[(1S,2R)-2-[(prop-2-en-1-yl)carbamoyl]cyclohexanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 636996
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1)CC2)C(=O)O
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-2-7-19-16(23)13-5-3-4-6-14(13)17(24)21-8-9-22-12(11-21)10-15(20-22)18(25)26/h2,10,13-14H,1,3-9,11H2,(H,19,23)(H,25,26)/t13-,14+/m1/s1
• InChIKey: KVMVGAYJJYTHSB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2R)-2-[(prop-2-en-1-yl)carbamoyl]cyclohexanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(1S,2R)-2-[(prop-2-en-1-yl)carbamoyl]cyclohexanecarbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-({(1S*,2R*)-2-[(allylamino)carbonyl]cyclohexyl}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4651939
• LogD (pH = 7.4): -2.605972
• Log P: 0.8455364
• 摩尔折射率: 105.8917 cm^3
• 极化性: 36.056835 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.76
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5