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

• ChemBase编号: 621195
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCC(c1ccccc1)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-17(18-7-4-3-5-8-18)9-12-24-10-6-11-25-20(15-24)13-19(23-25)14-22-21(26)16-27-2/h3-5,7-8,13,17H,6,9-12,14-16H2,1-2H3,(H,22,26)
• InChIKey: DXYVGTLNVNLFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[5-(3-phenylbutyl)-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-phenylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[5-(3-phenylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 1.36

JChem

• 摩尔折射率: 118.6436 cm^3
• 极化性: 41.36332 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.19924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8829997
• LogD (pH = 7.4): 0.8911354
• Log P: 1.7476261