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

• ChemBase编号: 568558
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(o1)C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-10-14(2)24(22-13)9-7-20-18(25)11-17-19(26)21-6-8-23(17)12-16-5-4-15(3)27-16/h4-5,10,17H,6-9,11-12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: BFQWBSWCHFGHDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8908387
• LogD (pH = 7.4): -0.21902356
• Log P: -0.19815943
• 摩尔折射率: 112.9576 cm^3
• 极化性: 38.712143 Å^3
• 极化表面积: 92.4 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: 2
• Log P: 1.69
• LOG S: -2.44
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7