5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 386002
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(nn2c(c1)CN(CC1CC=CCC1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C15H21N3O2/c19-15(20)14-9-13-11-17(7-4-8-18(13)16-14)10-12-5-2-1-3-6-12/h1-2,9,12H,3-8,10-11H2,(H,19,20)
• InChIKey: ZZDVGDCDJBYNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(cyclohex-3-en-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-(cyclohex-3-en-1-ylmethyl)-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: 3.127708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7842596
• LogD (pH = 7.4): -0.83438706
• Log P: -0.78476
• 摩尔折射率: 90.0238 cm^3
• 极化性: 29.484327 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3