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

• ChemBase编号: 840107
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C18H30N4O3/c1-4-25-18(24)17-15(11-19-20-17)12-21-8-9-22(7-5-14(2)3)16(13-21)6-10-23/h5,11,16,23H,4,6-10,12-13H2,1-3H3,(H,19,20)
• InChIKey: XGPBCCNMSMZURA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0631508
• LogD (pH = 7.4): 0.6997599
• Log P: 1.3166802
• 摩尔折射率: 100.6862 cm^3
• 极化性: 38.21672 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: 2.7
• LOG S: -1.77
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7