3-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 535608
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H23N5O4/c1-11-18(13(3)24)12(2)23(19-11)10-16(25)21-6-7-22-15(9-21)8-14(20-22)4-5-17(26)27/h8H,4-7,9-10H2,1-3H3,(H,26,27)
• InChIKey: IANHAZTVQXNGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8683343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3981202
• LogD (pH = 7.4): -3.9779682
• Log P: -0.9501746
• 摩尔折射率: 119.7149 cm^3
• 极化性: 36.63883 Å^3
• 极化表面积: 110.32 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: -0.18
• LOG S: -3.08
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6