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

• ChemBase编号: 732111
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12n(nc(c1)CN1CC(=O)NCC1)CCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: O=C1NCCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H25N5OS/c1-14-3-4-17(25-14)12-21-6-2-7-23-16(11-21)9-15(20-23)10-22-8-5-19-18(24)13-22/h3-4,9H,2,5-8,10-13H2,1H3,(H,19,24)
• InChIKey: QDEUCIMVXCOXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(5-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({5-[(5-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperazin-2-one
• 别名: 4-({5-[(5-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.831436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1542982
• LogD (pH = 7.4): 0.6051655
• Log P: 1.1802143
• 摩尔折射率: 111.6918 cm^3
• 极化性: 38.285225 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4