2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}ethan-1-one

• ChemBase编号: 453716
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC2N(CCC1)CCC2
• Canonical SMILES: O=C(N1CCCN2C(C1)CCC2)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-17(14(3)22)13(2)21(18-12)11-16(23)20-9-5-8-19-7-4-6-15(19)10-20/h15H,4-11H2,1-3H3
• InChIKey: CKXXNTAYPSVIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{octahydropyrrolo[1,2-a][1,4]diazepin-2-yl}ethanone
• 别名: 1-{1-[2-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4359102
• LogD (pH = 7.4): -1.8566447
• Log P: -0.21927844
• 摩尔折射率: 100.9323 cm^3
• 极化性: 34.108665 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3