(2S)-3-methyl-2-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)butanamide

• ChemBase编号: 342146
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)C(C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H23N5O2/c1-9(2)13(14(15)21)17-12(20)4-3-10-7-11-8-16-5-6-19(11)18-10/h7,9,13,16H,3-6,8H2,1-2H3,(H2,15,21)(H,17,20)/t13-/m0/s1
• InChIKey: VXYQLEDWARNXBX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)butanamide
• IUPAC传统名: (2S)-3-methyl-2-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamido)butanamide
• 别名: N~2~-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-L-valinamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.609922
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9041352
• LogD (pH = 7.4): -1.2303191
• Log P: -0.7918026
• 摩尔折射率: 89.7179 cm^3
• 极化性: 30.556292 Å^3
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.43
• LOG S: -1.43
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6