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

• ChemBase编号: 484765
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H20ClN5O2/c1-22-16-4-2-3-14(19)18(16)15(21-22)11-23-7-8-24-13(10-23)9-12(20-24)5-6-17(25)26/h2-4,9H,5-8,10-11H2,1H3,(H,25,26)
• InChIKey: CKQSSFYNFKZVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(4-chloro-1-methylindazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(4-chloro-1-methyl-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: 3.659633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5553785
• LogD (pH = 7.4): -1.3302087
• Log P: -0.5303347
• 摩尔折射率: 121.0237 cm^3
• 极化性: 38.80872 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.96
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5