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

• ChemBase编号: 413856
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(c(nn(c1)CC)C)CN1Cc2n(nc(c2)CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C18H28N6O2/c1-4-23-11-15(14(2)20-23)10-22-6-5-7-24-17(12-22)8-16(21-24)9-19-18(25)13-26-3/h8,11H,4-7,9-10,12-13H2,1-3H3,(H,19,25)
• InChIKey: GISOCISGFJAKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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: 12.867036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2210095
• LogD (pH = 7.4): -0.641841
• Log P: -0.35658476
• 摩尔折射率: 122.9825 cm^3
• 极化性: 38.10907 Å^3
• 极化表面积: 77.21 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: 1
• Log P: -1.14
• LOG S: -2.17
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7