1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 448895
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1(C(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)C)nc(cc1C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H25ClN4O/c1-14-12-15(2)24(21-14)16(3)19(25)23-10-8-22(9-11-23)13-17-4-6-18(20)7-5-17/h4-7,12,16H,8-11,13H2,1-3H3
• InChIKey: MXBDSUPKVKRFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 1-(4-chlorobenzyl)-4-[2-(3,5-dimethyl-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): 1.9653558
• LogD (pH = 7.4): 2.5774348
• Log P: 2.5948317
• 摩尔折射率: 112.3642 cm^3
• 极化性: 38.853622 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4