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

• ChemBase编号: 779721
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(OCCO3)cc1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O4/c21-17(22)14-9-13-11-19(4-1-5-20(13)18-14)10-12-2-3-15-16(8-12)24-7-6-23-15/h2-3,8-9H,1,4-7,10-11H2,(H,21,22)
• InChIKey: KHMSBHGPLJDCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-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: 3.1357656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.289939
• LogD (pH = 7.4): -1.5522592
• Log P: -1.2895391
• 摩尔折射率: 98.7322 cm^3
• 极化性: 33.343044 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.42
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3