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

• ChemBase编号: 830315
• 分子式: C15H18ClN5O3
• 平均质量: 351.78812
• 单一同位素质量: 351.10981714
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C15H18ClN5O3/c1-9-13(16)14(19(2)17-9)15(24)20-5-6-21-11(8-20)7-10(18-21)3-4-12(22)23/h7H,3-6,8H2,1-2H3,(H,22,23)
• InChIKey: WSDGQROXHRZEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(4-chloro-1,3-dimethyl-1H-pyrazol-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: 3.8052459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4915488
• LogD (pH = 7.4): -3.0512025
• Log P: 0.21155654
• 摩尔折射率: 110.0163 cm^3
• 极化性: 32.829323 Å^3
• 极化表面积: 93.25 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: -0.74
• LOG S: -2.44
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4