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

• ChemBase编号: 725957
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1nc(c[nH]1)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H24N6O2/c1-12-7-17-15(19-12)10-21-4-3-5-22-14(9-21)6-13(20-22)8-18-16(23)11-24-2/h6-7H,3-5,8-11H2,1-2H3,(H,17,19)(H,18,23)
• InChIKey: RPELCFVMRSHDBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5935187
• LogD (pH = 7.4): -1.2873089
• Log P: -1.1865563
• 摩尔折射率: 101.6123 cm^3
• 极化性: 34.52924 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.75
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6