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

• ChemBase编号: 371128
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-16(26)7-6-14-10-15-11-23(8-9-24(15)22-14)19(27)18-17(20-12-21-18)13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,20,21)(H,25,26)
• InChIKey: YOBHPGCJSUTIOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.712576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6626492
• LogD (pH = 7.4): -2.2505522
• Log P: 0.23021732
• 摩尔折射率: 109.4356 cm^3
• 极化性: 38.17517 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: 0.55
• LOG S: -2.33
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5