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

• ChemBase编号: 823964
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H](Cc1c[nH]c3c1cccc3)N)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C19H21N5O3/c1-27-19(26)17-9-13-11-23(6-7-24(13)22-17)18(25)15(20)8-12-10-21-16-5-3-2-4-14(12)16/h2-5,9-10,15,21H,6-8,11,20H2,1H3/t15-/m1/s1
• InChIKey: FPDPFWYAXZZWRY-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4449623
• LogD (pH = 7.4): 0.24942
• Log P: 0.90692323
• 摩尔折射率: 110.8962 cm^3
• 极化性: 39.417698 Å^3
• 极化表面积: 106.24 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: 0.74
• LOG S: -2.51
• 极化表面积: 106.24 Å^2
• 可自由旋转的化学键: 5