2-[1-(3-methylbut-2-en-1-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 497532
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1(ncc(c1)CN1CC(N(CC=C(C)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-15(2)5-7-21-9-8-20(14-18(21)6-10-23)12-17-11-19-22(13-17)16(3)4/h5,11,13,16,18,23H,6-10,12,14H2,1-4H3
• InChIKey: KADZIPAJKIWBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropylpyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86530906
• LogD (pH = 7.4): 0.9090037
• Log P: 1.7538761
• 摩尔折射率: 108.6677 cm^3
• 极化性: 37.383587 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -1.88
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6