4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 456261
• 分子式: C17H23ClN4
• 平均质量: 318.84432
• 单一同位素质量: 318.16112444
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)c1ccncc1)Cl)C
• InChI: InChI=1S/C17H23ClN4/c1-3-16-15(17(18)21(2)20-16)12-22-10-6-14(7-11-22)13-4-8-19-9-5-13/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
• InChIKey: PVAVJRJPNRQSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11665595
• LogD (pH = 7.4): 1.9768112
• Log P: 2.5469809
• 摩尔折射率: 102.1571 cm^3
• 极化性: 34.862125 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.08
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4