2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 779534
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c12n(nc(c1)CNC(=O)CCSCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCSCCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H27N5O2S/c1-4-24-9-6-15(22)17-11-13-10-14-12-20(16(23)19(2)3)7-5-8-21(14)18-13/h10H,4-9,11-12H2,1-3H3,(H,17,22)
• InChIKey: SSJBXHMMQAHQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[3-(ethylsulfanyl)propanamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[3-(ethylthio)propanoyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.414433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17112869
• LogD (pH = 7.4): -0.17110065
• Log P: -0.17110029
• 摩尔折射率: 108.2933 cm^3
• 极化性: 36.98818 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.11
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6