5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 437111
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCCNc1ncccc1C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C18H24N6O2/c1-13-5-3-6-19-17(13)20-7-8-21-18(26)16-11-15-12-23(14(2)25)9-4-10-24(15)22-16/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,19,20)(H,21,26)
• InChIKey: NBUKVRLYBUOTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.250144
• LogD (pH = 7.4): -0.16776551
• Log P: 0.0027050758
• 摩尔折射率: 111.6329 cm^3
• 极化性: 36.82643 Å^3
• 极化表面积: 92.15 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: 4
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.78
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5