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

• ChemBase编号: 405745
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-15-21(19(9-10-23-15)16-5-3-2-4-6-16)22(29)25-11-12-26-18(14-25)13-17(24-26)7-8-20(27)28/h2-6,9-10,13H,7-8,11-12,14H2,1H3,(H,27,28)
• InChIKey: XLFWFIWAZSEQEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7488556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.027997665
• LogD (pH = 7.4): -1.5299026
• Log P: 0.4682136
• 摩尔折射率: 119.4099 cm^3
• 极化性: 42.203686 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 0.45
• LOG S: -2.43
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5