3-{5-[(2-methoxy-5-methylphenyl)carbamoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 448741
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Nc1c(ccc(c1)C)OC)C2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C18H22N4O4/c1-12-3-5-16(26-2)15(9-12)19-18(25)21-7-8-22-14(11-21)10-13(20-22)4-6-17(23)24/h3,5,9-10H,4,6-8,11H2,1-2H3,(H,19,25)(H,23,24)
• InChIKey: HQXJPBWCAOAMQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8566046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11418135
• LogD (pH = 7.4): -1.7000114
• Log P: 1.5375552
• 摩尔折射率: 107.8048 cm^3
• 极化性: 36.07867 Å^3
• 极化表面积: 96.69 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: 0.42
• LOG S: -2.17
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5