3-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 661551
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H26N4O3/c24-8-5-20-18(25)4-3-15-11-16-12-22(6-7-23(16)21-15)19(26)17-10-13-1-2-14(17)9-13/h1-2,11,13-14,17,24H,3-10,12H2,(H,20,25)/t13-,14+,17-/m1/s1
• InChIKey: LSASDOGHJXORAM-JKIFEVAISA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-{5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-{5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.017986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58198714
• LogD (pH = 7.4): -0.5819389
• Log P: -0.5819383
• 摩尔折射率: 109.1926 cm^3
• 极化性: 37.24248 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.39
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6