N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 480603
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(C(=O)N(Cc1cn(nc1)C)C(C)C)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1cnn(c1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)25(12-16-10-22-23(4)11-16)19(26)9-18-20(27)21-7-8-24(18)13-17-6-5-15(3)28-17/h5-6,10-11,14,18H,7-9,12-13H2,1-4H3,(H,21,27)
• InChIKey: CBFNZCDXYICDGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.670576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22665198
• LogD (pH = 7.4): 0.37384316
• Log P: 0.39072037
• 摩尔折射率: 117.8041 cm^3
• 极化性: 40.61976 Å^3
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.42
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7