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

• ChemBase编号: 346005
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1N(Cc3c(C1)cccc3)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H24N4O3/c1-22-12-15-5-3-2-4-14(15)10-18(22)20(27)23-8-9-24-17(13-23)11-16(21-24)6-7-19(25)26/h2-5,11,18H,6-10,12-13H2,1H3,(H,25,26)
• InChIKey: OFPHXAVTIWIZDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5471504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5411017
• LogD (pH = 7.4): -1.9027964
• Log P: -1.543372
• 摩尔折射率: 112.2651 cm^3
• 极化性: 38.782814 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.41
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4