2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 428281
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H29N5O/c1-15-5-4-6-18(21-15)13-24-9-8-23(14-19(24)7-10-25)12-17-11-20-22(3)16(17)2/h4-6,11,19,25H,7-10,12-14H2,1-3H3
• InChIKey: HHYPVZKFVSGJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5827658
• LogD (pH = 7.4): 0.1319771
• Log P: 0.5384511
• 摩尔折射率: 112.0568 cm^3
• 极化性: 38.790936 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.66
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6