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

• ChemBase编号: 603649
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CCC(=O)O)CC1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C15H24N4O4S/c1-12-4-6-17(7-5-12)24(22,23)18-8-9-19-14(11-18)10-13(16-19)2-3-15(20)21/h10,12H,2-9,11H2,1H3,(H,20,21)
• InChIKey: RTCZFAVMQXDERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-methylpiperidin-1-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-[5-(4-methylpiperidin-1-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-{5-[(4-methyl-1-piperidinyl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4906847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.11159
• LogD (pH = 7.4): -3.4829645
• Log P: -0.24393001
• 摩尔折射率: 100.0283 cm^3
• 极化性: 35.226395 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -1.84
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3