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

• ChemBase编号: 411958
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(c1ncc(C=C)cc1)C2
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)c1ccc(cn1)C=C
• InChI: InChI=1S/C18H23N5O2/c1-3-14-5-6-17(19-10-14)22-7-4-8-23-16(12-22)9-15(21-23)11-20-18(24)13-25-2/h3,5-6,9-10H,1,4,7-8,11-13H2,2H3,(H,20,24)
• InChIKey: LUYWAFXMSTVVSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-ethenylpyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• IUPAC传统名: N-{[5-(5-ethenylpyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide
• 别名: 2-methoxy-N-{[5-(5-vinylpyridin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.934301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3825294
• LogD (pH = 7.4): 0.9882691
• Log P: 1.0075114
• 摩尔折射率: 108.4678 cm^3
• 极化性: 36.31363 Å^3
• 极化表面积: 72.28 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: 0.31
• LOG S: -3.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6