{1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 622825
• 分子式: C17H24ClN3OS
• 平均质量: 353.90996
• 单一同位素质量: 353.13286108
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)C(c1cccs1)O)Cl)C
• InChI: InChI=1S/C17H24ClN3OS/c1-3-14-13(17(18)20(2)19-14)11-21-8-6-12(7-9-21)16(22)15-5-4-10-23-15/h4-5,10,12,16,22H,3,6-9,11H2,1-2H3
• InChIKey: LNNAGQXZEXEGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1546739
• LogD (pH = 7.4): 2.7079175
• Log P: 2.969246
• 摩尔折射率: 107.2434 cm^3
• 极化性: 36.972122 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.13
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5