methyl 5-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 332183
• 分子式: C14H17N5O3S
• 平均质量: 335.38148
• 单一同位素质量: 335.10521043
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H](Cc1ncsc1)N)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@H](Cc1cscn1)N
• InChI: InChI=1S/C14H17N5O3S/c1-22-14(21)12-5-10-6-18(2-3-19(10)17-12)13(20)11(15)4-9-7-23-8-16-9/h5,7-8,11H,2-4,6,15H2,1H3/t11-/m0/s1
• InChIKey: KPXCHLFKERTCJL-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6964774
• LogD (pH = 7.4): -1.0183852
• Log P: -0.5032226
• 摩尔折射率: 94.4403 cm^3
• 极化性: 32.11995 Å^3
• 极化表面积: 103.34 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.18
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5