N-(1-{4-[(2S)-4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 453815
• 分子式: C22H23N5O4
• 平均质量: 421.44912
• 单一同位素质量: 421.17500424
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3cocc3)cc2)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1
• InChI: InChI=1S/C22H23N5O4/c1-3-25-9-10-26(15(2)21(25)29)22(30)16-4-6-19(7-5-16)27-13-18(12-23-27)24-20(28)17-8-11-31-14-17/h4-8,11-15H,3,9-10H2,1-2H3,(H,24,28)/t15-/m0/s1
• InChIKey: YXADFKYCXMOZOZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(2S)-4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[(2S)-4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[(2S)-4-ethyl-2-methyl-3-oxo-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4616184
• LogD (pH = 7.4): 1.4616233
• Log P: 1.4616271
• 摩尔折射率: 116.3121 cm^3
• 极化性: 43.127956 Å^3
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.13
• 极化表面积: 100.68 Å^2
• 可自由旋转的化学键: 4