N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 557137
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CC1N(Cc2oc(cc2)C)CCNC1=O)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H29N5O3/c1-14-11-15(2)25(22-14)10-9-23(4)19(26)12-18-20(27)21-7-8-24(18)13-17-6-5-16(3)28-17/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,21,27)
• InChIKey: GLHVBDJSPFYPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.560254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7046302
• LogD (pH = 7.4): 0.002355289
• Log P: 0.025516639
• 摩尔折射率: 117.8543 cm^3
• 极化性: 40.54654 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.32
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7