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

• ChemBase编号: 509351
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1ncc(cc1)CC
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cn1)CC
• InChI: InChI=1S/C19H27N5O2/c1-3-15-5-6-16(20-10-15)12-23-7-4-8-24-18(13-23)9-17(22-24)11-21-19(25)14-26-2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,21,25)
• InChIKey: GFLWIKVNPBJXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-ethylpyridin-2-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-[(5-ethylpyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(5-ethylpyridin-2-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: 12.943246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98296505
• LogD (pH = 7.4): 0.39800578
• Log P: 0.54916656
• 摩尔折射率: 111.7021 cm^3
• 极化性: 38.626926 Å^3
• 极化表面积: 72.28 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: -0.58
• LOG S: -1.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7