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

• ChemBase编号: 395328
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C19H26N4O4/c1-26-13-19(25)20-10-15-9-16-12-22(6-3-7-23(16)21-15)11-14-4-5-18(27-2)17(24)8-14/h4-5,8-9,24H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: JGANVTDXETXORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(3-hydroxy-4-methoxybenzyl)-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: 9.851976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0278851
• LogD (pH = 7.4): 0.17229694
• Log P: 0.2661405
• 摩尔折射率: 113.1831 cm^3
• 极化性: 39.0672 Å^3
• 极化表面积: 88.85 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: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.29
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7