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

• ChemBase编号: 435773
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c12n(nc(c1)CNC(=O)OC)CCCN(C2)C(=O)C
• Canonical SMILES: COC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C12H18N4O3/c1-9(17)15-4-3-5-16-11(8-15)6-10(14-16)7-13-12(18)19-2/h6H,3-5,7-8H2,1-2H3,(H,13,18)
• InChIKey: COACDSFQGCOWNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.764702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9768173
• LogD (pH = 7.4): -0.97678953
• Log P: -0.97678906
• 摩尔折射率: 79.5678 cm^3
• 极化性: 26.172794 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.68
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3