4-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine

• ChemBase编号: 729999
• 分子式: C16H23ClN6O
• 平均质量: 350.84642
• 单一同位素质量: 350.16218707
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2cc(ncn2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C16H23ClN6O/c1-4-13-12(16(17)21(2)20-13)10-22-5-7-23(8-6-22)14-9-15(24-3)19-11-18-14/h9,11H,4-8,10H2,1-3H3
• InChIKey: AAKQCQDCWRIRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• IUPAC传统名: 4-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• 别名: 4-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4715903
• LogD (pH = 7.4): 2.3074987
• Log P: 2.3394372
• 摩尔折射率: 107.8315 cm^3
• 极化性: 35.90752 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.75
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5