1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-3-phenylpiperazine

• ChemBase编号: 734207
• 分子式: C16H19ClN4O
• 平均质量: 318.80126
• 单一同位素质量: 318.12473893
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)c(cn(n1)CC)Cl
• Canonical SMILES: CCn1cc(c(n1)C(=O)N1CCNC(C1)c1ccccc1)Cl
• InChI: InChI=1S/C16H19ClN4O/c1-2-21-10-13(17)15(19-21)16(22)20-9-8-18-14(11-20)12-6-4-3-5-7-12/h3-7,10,14,18H,2,8-9,11H2,1H3
• InChIKey: WPSJGYNSUHJOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)-3-phenylpiperazine
• IUPAC传统名: 1-(4-chloro-1-ethylpyrazole-3-carbonyl)-3-phenylpiperazine
• 别名: 1-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-phenylpiperazine

理论计算性质

JChem

• LogD (pH = 5.5): 0.5879167
• LogD (pH = 7.4): 2.0777774
• Log P: 2.2941132
• 摩尔折射率: 98.0528 cm^3
• 极化性: 33.259148 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 1.21
• LOG S: -2.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1