1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 586867
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCn2nccc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H24N4O/c1-16-4-2-5-17(14-16)15-20-10-12-21(13-11-20)18(23)6-9-22-8-3-7-19-22/h2-5,7-8,14H,6,9-13,15H2,1H3
• InChIKey: DSLZWPVHTHQTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(3-methylbenzyl)-4-[3-(1H-pyrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17438053
• LogD (pH = 7.4): 1.6427491
• Log P: 1.8415256
• 摩尔折射率: 103.0649 cm^3
• 极化性: 35.231544 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5