4-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 335968
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C18H21ClN4O3/c1-12-16(19)17(21(2)20-12)18(25)23-9-8-22(15(24)11-23)10-13-4-6-14(26-3)7-5-13/h4-7H,8-11H2,1-3H3
• InChIKey: VBPBTKHPOBZQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402388
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86816144
• LogD (pH = 7.4): 0.86818373
• Log P: 0.86818403
• 摩尔折射率: 109.914 cm^3
• 极化性: 37.291077 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.55
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4