2-methoxy-N-({5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 757422
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(Cc1c(n[nH]c1)c1ccccc1)C2
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H26N6O2/c1-29-15-20(28)22-12-18-10-19-14-26(8-5-9-27(19)25-18)13-17-11-23-24-21(17)16-6-3-2-4-7-16/h2-4,6-7,10-11H,5,8-9,12-15H2,1H3,(H,22,28)(H,23,24)
• InChIKey: LBRZMCUFTUCJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(3-phenyl-1H-pyrazol-4-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[(3-phenyl-1H-pyrazol-4-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: 13.12412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.76197076
• LogD (pH = 7.4): 0.79765207
• Log P: 1.0646367
• 摩尔折射率: 123.1906 cm^3
• 极化性: 43.66713 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.33
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7