5-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 371125
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nn2c(c1)CN(Cc1nc([nH]c1)CCCC)CCC2)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H23N5O2/c1-2-3-5-15-17-9-12(18-15)10-20-6-4-7-21-13(11-20)8-14(19-21)16(22)23/h8-9H,2-7,10-11H2,1H3,(H,17,18)(H,22,23)
• InChIKey: AVWUYYNGPHAKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1313174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8605119
• LogD (pH = 7.4): -0.9753492
• Log P: -0.6893603
• 摩尔折射率: 98.477 cm^3
• 极化性: 33.119495 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: 1.88
• LOG S: -3.12
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6