N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 838220
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H25N5O3/c1-12-6-16(26-22-12)7-13-10-25-11-17(13)20-18(24)3-2-14-8-15-9-19-4-5-23(15)21-14/h6,8,13,17,19H,2-5,7,9-11H2,1H3,(H,20,24)/t13-,17+/m1/s1
• InChIKey: HURWBYUEKYPGAR-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.854282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8125095
• LogD (pH = 7.4): -1.1386842
• Log P: -0.70017093
• 摩尔折射率: 107.1091 cm^3
• 极化性: 36.672985 Å^3
• 极化表面积: 94.21 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: 6
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.74
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 6