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

• ChemBase编号: 313516
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccs1)N)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1sccc1N)N(C)C
• InChI: InChI=1S/C16H22N6O2S/c1-20(2)16(24)21-5-3-6-22-12(10-21)8-11(19-22)9-18-15(23)14-13(17)4-7-25-14/h4,7-8H,3,5-6,9-10,17H2,1-2H3,(H,18,23)
• InChIKey: IIYVLLHNZUKQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-aminothiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(3-aminothiophen-2-yl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[(3-amino-2-thienyl)carbonyl]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: 15.222355
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1058279
• LogD (pH = 7.4): 0.10585592
• Log P: 0.105856284
• 摩尔折射率: 108.6751 cm^3
• 极化性: 35.78862 Å^3
• 极化表面积: 96.49 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: 2
• Log P: 0.44
• LOG S: -2.22
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 3