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

• ChemBase编号: 539553
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-13-18(22-19(21-13)14-5-3-2-4-6-14)20(28)24-9-10-25-16(12-24)11-15(23-25)7-8-17(26)27/h2-6,11H,7-10,12H2,1H3,(H,21,22)(H,26,27)
• InChIKey: CQEIREJPRHNFHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0103183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13943806
• LogD (pH = 7.4): -1.6662142
• Log P: 1.0138265
• 摩尔折射率: 124.6732 cm^3
• 极化性: 39.2654 Å^3
• 极化表面积: 104.11 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: 0.65
• LOG S: -2.52
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5