14-[5-(1H-pyrazol-3-yl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 640616
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)c1n[nH]cc1)n1c(n2)cccc1
• InChI: InChI=1S/C18H15N5O2/c24-17-9-11(14-4-5-15(25-14)12-6-7-20-22-12)18-13(10-19-17)21-16-3-1-2-8-23(16)18/h1-8,11H,9-10H2,(H,19,24)(H,20,22)
• InChIKey: CXYDTTDYHPJYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[5-(1H-pyrazol-3-yl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[5-(1H-pyrazol-3-yl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[5-(1H-pyrazol-3-yl)-2-furyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.089759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21209602
• LogD (pH = 7.4): 0.5504935
• Log P: 0.5573262
• 摩尔折射率: 91.9696 cm^3
• 极化性: 35.353798 Å^3
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.49
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 2