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

• ChemBase编号: 648744
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(cn(nc1)CC)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H29N5O/c1-3-24-13-17(11-20-24)12-22-8-9-23(19(15-22)7-10-25)14-18-6-4-5-16(2)21-18/h4-6,11,13,19,25H,3,7-10,12,14-15H2,1-2H3
• InChIKey: TWFZBVKWBOCAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-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): -1.2073584
• LogD (pH = 7.4): 0.40968928
• Log P: 0.6956977
• 摩尔折射率: 111.6557 cm^3
• 极化性: 38.870045 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.59
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6