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

• ChemBase编号: 695823
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5O2/c1-17(2,3)15-9-13(18-19-15)10-21-6-7-22-14(11-21)8-12(20-22)4-5-16(23)24/h8-9H,4-7,10-11H2,1-3H3,(H,18,19)(H,23,24)
• InChIKey: VAERRQXGWQBEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(5-tert-butyl-1H-pyrazol-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: 3.69753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8519339
• LogD (pH = 7.4): -1.5865673
• Log P: -0.8339543
• 摩尔折射率: 103.2186 cm^3
• 极化性: 34.957897 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -4.22
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6