4-(3-methylbutyl)-3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}piperazin-2-one

• ChemBase编号: 423673
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c12c(n[nH]c1CCN(C(=O)CC1C(=O)NCCN1CCC(C)C)C2)C(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)c(n[nH]2)C(C)C)C
• InChI: InChI=1S/C20H33N5O2/c1-13(2)5-8-24-10-7-21-20(27)17(24)11-18(26)25-9-6-16-15(12-25)19(14(3)4)23-22-16/h13-14,17H,5-12H2,1-4H3,(H,21,27)(H,22,23)
• InChIKey: MZYHDCBEKGDEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbutyl)-3-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}piperazin-2-one
• IUPAC传统名: 3-(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-(3-methylbutyl)piperazin-2-one
• 别名: 3-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-4-(3-methylbutyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.834807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6164314
• LogD (pH = 7.4): 0.951708
• Log P: 1.2263788
• 摩尔折射率: 106.7801 cm^3
• 极化性: 40.85233 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.09
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6