2-amino-8-[5-(1H-pyrazol-3-yl)furan-2-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 512482
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(o1)c1n[nH]cc1)sc(n2)N
• InChI: InChI=1S/C14H13N5O2S/c15-14-18-9-6-16-12(20)5-7(13(9)22-14)10-1-2-11(21-10)8-3-4-17-19-8/h1-4,7H,5-6H2,(H2,15,18)(H,16,20)(H,17,19)
• InChIKey: QDQAOVXGLUTSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[5-(1H-pyrazol-3-yl)furan-2-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[5-(1H-pyrazol-3-yl)furan-2-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[5-(1H-pyrazol-3-yl)-2-furyl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 12.989767
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5968247
• LogD (pH = 7.4): 0.61173356
• Log P: 0.61192846
• 摩尔折射率: 81.3799 cm^3
• 极化性: 31.351097 Å^3
• 极化表面积: 109.83 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: 3
• Log P: 0.03
• LOG S: -2.84
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 2