3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 374432
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)O)CCC2)onc1c1ccccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-16(25)8-7-14-11-15-12-22(9-4-10-23(15)20-14)18-19-17(21-26-18)13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,24,25)
• InChIKey: TZUKWVXRXCUDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2114387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5714042
• LogD (pH = 7.4): -0.16387686
• Log P: 2.881405
• 摩尔折射率: 117.7618 cm^3
• 极化性: 35.879368 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.28
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5