2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 716765
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C21H33N5O/c1-4-9-26-14-19(18(3)23-26)13-24-10-11-25(21(16-24)8-12-27)15-20-7-5-6-17(2)22-20/h5-7,14,21,27H,4,8-13,15-16H2,1-3H3
• InChIKey: GXNIYXXSMYNTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(3-methyl-1-propyl-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): -0.7026077
• LogD (pH = 7.4): 0.9850043
• Log P: 1.3495903
• 摩尔折射率: 120.7712 cm^3
• 极化性: 42.475014 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.46
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6