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

• ChemBase编号: 502950
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c12n(nc(c1)CNC(=O)CCc1sccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1cccs1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-21(2)18(25)22-8-4-9-23-15(13-22)11-14(20-23)12-19-17(24)7-6-16-5-3-10-26-16/h3,5,10-11H,4,6-9,12-13H2,1-2H3,(H,19,24)
• InChIKey: UMWKYTCYZNHJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.264339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70948786
• LogD (pH = 7.4): 0.7095159
• Log P: 0.7095163
• 摩尔折射率: 112.7811 cm^3
• 极化性: 38.50332 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.31
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5