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

• ChemBase编号: 574830
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC1CCCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-23-13-17(22)18-10-15-9-16-12-20(7-4-8-21(16)19-15)11-14-5-2-3-6-14/h9,14H,2-8,10-13H2,1H3,(H,18,22)
• InChIKey: YVXUMBOBTGFLDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.092366
• LogD (pH = 7.4): -0.32436353
• Log P: 0.67261857
• 摩尔折射率: 101.2704 cm^3
• 极化性: 34.80922 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6