3-methyl-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 783433
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1n[nH]c2c1CN(C)CC2)C
• InChI: InChI=1S/C17H27N5O2/c1-11(2)9-21-7-8-22(12(3)16(21)23)17(24)15-13-10-20(4)6-5-14(13)18-19-15/h11-12H,5-10H2,1-4H3,(H,18,19)
• InChIKey: JAZOOKBXGCKWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.839265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1812311
• LogD (pH = 7.4): 0.22616068
• Log P: 0.39379278
• 摩尔折射率: 94.0547 cm^3
• 极化性: 35.141483 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.1
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3