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

• ChemBase编号: 468659
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1c1ccccc1)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-18(26)8-7-15-11-16-12-23(9-4-10-24(16)21-15)13-17-20-19(27-22-17)14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,25,26)
• InChIKey: XJMNFFUAJMNJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-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: 3.6280673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.035588276
• LogD (pH = 7.4): -1.2703236
• Log P: 0.1317002
• 摩尔折射率: 121.6038 cm^3
• 极化性: 38.09674 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.43
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6