N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-aminothiophene-2-carboxamide

• ChemBase编号: 742571
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12n(nc(c1)CNC(=O)c1c(ccs1)N)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1sccc1N
• InChI: InChI=1S/C15H19N5O2S/c1-10(21)19-4-2-5-20-12(9-19)7-11(18-20)8-17-15(22)14-13(16)3-6-23-14/h3,6-7H,2,4-5,8-9,16H2,1H3,(H,17,22)
• InChIKey: QXJJQVQJMLCUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-aminothiophene-2-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-aminothiophene-2-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-aminothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0079786945
• LogD (pH = 7.4): -0.0079506785
• Log P: -0.007950315
• 摩尔折射率: 100.205 cm^3
• 极化性: 32.802643 Å^3
• 极化表面积: 93.25 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: -0.02
• LOG S: -2.92
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3