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

• ChemBase编号: 654677
• 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)CCc1cscc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1cscc1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-21(2)18(25)22-7-3-8-23-16(12-22)10-15(20-23)11-19-17(24)5-4-14-6-9-26-13-14/h6,9-10,13H,3-5,7-8,11-12H2,1-2H3,(H,19,24)
• InChIKey: PQIVAGBVDPVMDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[3-(thiophen-3-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-3-yl)propanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[3-(3-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: 15.272695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5770485
• LogD (pH = 7.4): 0.5770765
• Log P: 0.57707685
• 摩尔折射率: 112.843 cm^3
• 极化性: 38.501934 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