5-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 455277
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2nn3c(c2)CN(CCC3)C(=O)C)cc(c1)OC
• InChI: InChI=1S/C19H24N4O4/c1-13(24)22-5-4-6-23-15(12-22)9-18(21-23)19(25)20-11-14-7-16(26-2)10-17(8-14)27-3/h7-10H,4-6,11-12H2,1-3H3,(H,20,25)
• InChIKey: SJBKVXYRRGAOPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-(3,5-dimethoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24712916
• LogD (pH = 7.4): 0.24713007
• Log P: 0.24713017
• 摩尔折射率: 111.6913 cm^3
• 极化性: 38.02353 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.16
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5