N-({5-[(1-ethyl-3,5-dimethyl-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: 726654
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c(n(nc1C)CC)C)CN1Cc2n(nc(c2)CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H30N6O2/c1-5-24-15(3)18(14(2)21-24)12-23-7-6-8-25-17(11-23)9-16(22-25)10-20-19(26)13-27-4/h9H,5-8,10-13H2,1-4H3,(H,20,26)
• InChIKey: MWAMPXBNFFIWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1-ethyl-3,5-dimethyl-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-3,5-dimethylpyrazol-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-3,5-dimethyl-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: 12.805937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9988378
• LogD (pH = 7.4): -0.4307359
• Log P: -0.15702343
• 摩尔折射率: 128.1322 cm^3
• 极化性: 39.868336 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: -0.68
• LOG S: -2.66
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7