3-[5-(2,3-dimethyl-1H-indole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 401187
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3c(c([nH]c3cc1)C)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-13(2)21-18-5-3-14(9-17(12)18)20(27)23-7-8-24-16(11-23)10-15(22-24)4-6-19(25)26/h3,5,9-10,21H,4,6-8,11H2,1-2H3,(H,25,26)
• InChIKey: LMTGHFQQDVHNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dimethyl-1H-indole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,3-dimethyl-1H-indole-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8096135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24245252
• LogD (pH = 7.4): -1.3201084
• Log P: 1.9400252
• 摩尔折射率: 113.1165 cm^3
• 极化性: 39.12046 Å^3
• 极化表面积: 91.22 Å^2