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

• ChemBase编号: 576340
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C19H34N4O/c1-5-8-23-14-18(17(4)20-23)13-21-10-11-22(9-6-16(2)3)19(15-21)7-12-24/h6,14,19,24H,5,7-13,15H2,1-4H3
• InChIKey: IHNYRUUVXCNHFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): -0.6720982
• LogD (pH = 7.4): 1.1025311
• Log P: 1.9911937
• 摩尔折射率: 113.3644 cm^3
• 极化性: 39.14629 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.32
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6