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

• ChemBase编号: 732716
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(ncnc1)CCC)C2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-2-3-15-14(9-18-11-19-15)17(25)21-6-7-22-13(10-21)8-12(20-22)4-5-16(23)24/h8-9,11H,2-7,10H2,1H3,(H,23,24)
• InChIKey: FQBGZZIMNKJSJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.740843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2845885
• LogD (pH = 7.4): -2.8101075
• Log P: 0.48124483
• 摩尔折射率: 102.3228 cm^3
• 极化性: 34.13309 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.25
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6