1-(3-{[3-(3-ethylpiperazine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 778316
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-3-15-11-23(8-7-20-15)19(25)18-10-16(21-22-18)12-26-17-6-4-5-14(9-17)13(2)24/h4-6,9-10,15,20H,3,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: NNSFZYIJBCULMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(3-ethylpiperazine-1-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[5-(3-ethylpiperazine-1-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• 别名: 1-[3-({3-[(3-ethylpiperazin-1-yl)carbonyl]-1H-pyrazol-5-yl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 10.085042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.050918
• LogD (pH = 7.4): 0.68223214
• Log P: 1.4088922
• 摩尔折射率: 99.2995 cm^3
• 极化性: 37.68375 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.16
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6