3-{5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 841269
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1c(onc1C)C
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O4/c1-12-16(13(2)26-20-12)5-6-17(23)21-8-3-9-22-15(11-21)10-14(19-22)4-7-18(24)25/h10H,3-9,11H2,1-2H3,(H,24,25)
• InChIKey: PQWNVWKIFOLTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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: 3.943408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2607976
• LogD (pH = 7.4): -2.8851013
• Log P: 0.30845118
• 摩尔折射率: 106.5401 cm^3
• 极化性: 35.73868 Å^3
• 极化表面积: 101.46 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.38
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 6