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

• ChemBase编号: 396114
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CC1CC=CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C16H23N3O2/c20-16(21)7-6-14-10-15-12-18(8-9-19(15)17-14)11-13-4-2-1-3-5-13/h1-2,10,13H,3-9,11-12H2,(H,20,21)
• InChIKey: AGYKCTXNZUAUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(cyclohex-3-en-1-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(3-cyclohexen-1-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.779014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9209075
• LogD (pH = 7.4): -1.0193863
• Log P: -0.9196748
• 摩尔折射率: 93.759 cm^3
• 极化性: 31.334036 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5