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

• ChemBase编号: 851885
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CCC(C)(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CCC(C)(C)C
• InChI: InChI=1S/C17H30N4O2/c1-17(2,3)6-9-20-7-5-8-21-15(12-20)10-14(19-21)11-18-16(22)13-23-4/h10H,5-9,11-13H2,1-4H3,(H,18,22)
• InChIKey: XHJAIODOBQUYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[5-(3,3-dimethylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[5-(3,3-dimethylbutyl)-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: 13.081321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8829681
• LogD (pH = 7.4): -0.11859475
• Log P: 0.9138692
• 摩尔折射率: 103.0237 cm^3
• 极化性: 35.533405 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7