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

• ChemBase编号: 610137
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1n(cc(c1)CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H23ClN4O/c1-21-13-16(12-20-21)4-7-18(24)23-10-8-22(9-11-23)14-15-2-5-17(19)6-3-15/h2-3,5-6,12-13H,4,7-11,14H2,1H3
• InChIKey: SMGZJRGBXXQEBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5836325
• LogD (pH = 7.4): 2.2770798
• Log P: 2.2994697
• 摩尔折射率: 107.9531 cm^3
• 极化性: 37.091194 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: 1.92
• LOG S: -3.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5