1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 782639
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C15H18ClN5O/c1-11-13(16)14(18-19(11)2)15(22)21-8-6-20(7-9-21)12-4-3-5-17-10-12/h3-5,10H,6-9H2,1-2H3
• InChIKey: SMQXPMMGUMTUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(pyridin-3-yl)piperazine
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(3-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.121346
• LogD (pH = 7.4): 1.4034048
• Log P: 1.409122
• 摩尔折射率: 97.8074 cm^3
• 极化性: 31.938776 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2