1-(2-{[(1,4-dithiepan-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase编号: 769781
• 分子式: C15H24N4OS2
• 平均质量: 340.50726
• 单一同位素质量: 340.13915341
• SMILES: c12n(nc(c1)CNC1CSCCSC1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC1CSCCSC1
• InChI: InChI=1S/C15H24N4OS2/c1-12(20)18-3-2-4-19-15(9-18)7-13(17-19)8-16-14-10-21-5-6-22-11-14/h7,14,16H,2-6,8-11H2,1H3
• InChIKey: IORGNYGOVVGINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1,4-dithiepan-6-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(1,4-dithiepan-6-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,4-dithiepan-6-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.299801
• LogD (pH = 7.4): -0.58645993
• Log P: -0.028736837
• 摩尔折射率: 105.6344 cm^3
• 极化性: 36.6354 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3