methyl 3-(4-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 373577
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(cn(nc1)CCC(=O)OC)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-25-17(24)4-5-23-13-14(10-20-23)12-21-6-8-22(9-7-21)16-3-2-15(18)11-19-16/h2-3,10-11,13H,4-9,12H2,1H3
• InChIKey: GKLUHSHTYOSGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5097313
• LogD (pH = 7.4): 1.803869
• Log P: 1.9224623
• 摩尔折射率: 108.5672 cm^3
• 极化性: 37.01694 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.19
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7