ethyl 4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 611315
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C19H28N4O4/c1-3-26-19(25)18-15(10-20-21-18)11-22-7-8-23(16(12-22)6-9-24)13-17-5-4-14(2)27-17/h4-5,10,16,24H,3,6-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: HAPYRKZIGRQMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.967164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0359913
• LogD (pH = 7.4): 0.6281925
• Log P: 1.0259873
• 摩尔折射率: 103.7212 cm^3
• 极化性: 39.341652 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.46
• LOG S: -1.94
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 7