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

• ChemBase编号: 627223
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C19H25N5O3/c1-12-8-13(2)21-19(27-4)16(12)10-20-18(26)17-9-15-11-23(14(3)25)6-5-7-24(15)22-17/h8-9H,5-7,10-11H2,1-4H3,(H,20,26)
• InChIKey: INHKJOISOHCQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.48347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39984939
• LogD (pH = 7.4): 0.4260333
• Log P: 0.4263781
• 摩尔折射率: 113.0174 cm^3
• 极化性: 38.136356 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.38
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4