5-({[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 401405
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(c(C(=O)NCc2nn3c(c2)CN(CC(C)C)CCC3)[nH]cn1)C(=O)O
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C17H24N6O3/c1-11(2)8-22-4-3-5-23-13(9-22)6-12(21-23)7-18-16(24)14-15(17(25)26)20-10-19-14/h6,10-11H,3-5,7-9H2,1-2H3,(H,18,24)(H,19,20)(H,25,26)
• InChIKey: PYROZXBTTBBICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-({[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3600783
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6228065
• LogD (pH = 7.4): -2.632911
• Log P: -2.6133068
• 摩尔折射率: 107.8042 cm^3
• 极化性: 36.091324 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: 0.9
• LOG S: -2.6
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6