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

• ChemBase编号: 748640
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC1CCCCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-24-14-18(23)19-11-16-10-17-13-21(8-5-9-22(17)20-16)12-15-6-3-2-4-7-15/h10,15H,2-9,11-14H2,1H3,(H,19,23)
• InChIKey: RFDHJJDGLJQOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(cyclohexylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[5-(cyclohexylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: N-{[5-(cyclohexylmethyl)-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: 13.230652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5969274
• LogD (pH = 7.4): 0.17506382
• Log P: 1.1171873
• 摩尔折射率: 105.8714 cm^3
• 极化性: 36.647816 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: 1.1
• LOG S: -2.58
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6