2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 468985
• 分子式: C17H29ClN4O
• 平均质量: 340.89136
• 单一同位素质量: 340.20298925
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H29ClN4O/c1-13-16(17(18)20(2)19-13)12-21-8-9-22(14-5-3-4-6-14)15(11-21)7-10-23/h14-15,23H,3-12H2,1-2H3
• InChIKey: RSALONGIUKENHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-cyclopentyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7700801
• LogD (pH = 7.4): -0.17031905
• Log P: 1.4243743
• 摩尔折射率: 106.1927 cm^3
• 极化性: 36.879715 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.64
• LOG S: -1.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5