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

• ChemBase编号: 504491
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCc1cnn(c1)C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C19H27N5O3/c1-14-4-5-16(27-14)13-24-9-7-20-19(26)17(24)10-18(25)22(2)8-6-15-11-21-23(3)12-15/h4-5,11-12,17H,6-10,13H2,1-3H3,(H,20,26)
• InChIKey: CPSBCJLSYKFATN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8212712
• LogD (pH = 7.4): -0.11712408
• Log P: -0.094001405
• 摩尔折射率: 113.3917 cm^3
• 极化性: 38.786846 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: 0.94
• LOG S: -1.73
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 7