1-methyl-4-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperazin-2-one

• ChemBase编号: 600072
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCN(C(=O)C1)C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)19-5-4-6-21-13(10-19)9-14(17-21)16(23)20-8-7-18(3)15(22)11-20/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: ONVYHHJWMKLOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperazin-2-one
• IUPAC传统名: 4-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-1-methylpiperazin-2-one
• 别名: 4-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.483294
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4756768
• LogD (pH = 7.4): -0.82234824
• Log P: -0.44496784
• 摩尔折射率: 99.6764 cm^3
• 极化性: 33.30645 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -2.04
• LOG S: -1.1
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2