5-({[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 787774
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(c(C(=O)NCc2nn3c(c2)CN(CC3)CC(C)C)[nH]cn1)C(=O)O
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C16H22N6O3/c1-10(2)7-21-3-4-22-12(8-21)5-11(20-22)6-17-15(23)13-14(16(24)25)19-9-18-13/h5,9-10H,3-4,6-8H2,1-2H3,(H,17,23)(H,18,19)(H,24,25)
• InChIKey: JUSVMFAHVUNUFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-({[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3550103
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6754732
• LogD (pH = 7.4): -2.7220938
• Log P: -2.6671472
• 摩尔折射率: 102.9388 cm^3
• 极化性: 34.262615 Å^3
• 极化表面积: 116.14 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: 3
• Log P: 0.51
• LOG S: -2.16
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6