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

• ChemBase编号: 829242
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(nc1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H20N6O2/c1-11-7-18-15(9-17-11)16(24)19-8-13-6-14-10-21(12(2)23)4-3-5-22(14)20-13/h6-7,9H,3-5,8,10H2,1-2H3,(H,19,24)
• InChIKey: IAVBKSKDBPKXAW-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)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.677568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6600599
• LogD (pH = 7.4): -1.6600307
• Log P: -1.6600301
• 摩尔折射率: 98.5204 cm^3
• 极化性: 32.971413 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.38
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3