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

• ChemBase编号: 686608
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1n[nH]c3c1ccc(c3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-26-14-3-4-15-16(9-14)19-20-17(15)11-22-6-7-23-13(10-22)8-12(21-23)2-5-18(24)25/h3-4,8-9H,2,5-7,10-11H2,1H3,(H,19,20)(H,24,25)
• InChIKey: SGGWUSNDJQHHGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6787674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4873222
• LogD (pH = 7.4): -2.1836
• Log P: -1.4726532
• 摩尔折射率: 107.4661 cm^3
• 极化性: 37.67591 Å^3
• 极化表面积: 96.27 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: 2
• Log P: 0.35
• LOG S: -5.47
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 6