2-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 716528
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1ccncc1)CC
• Canonical SMILES: OCCn1nc(c(c1)CN(Cc1ccncc1)CC)C
• InChI: InChI=1S/C15H22N4O/c1-3-18(10-14-4-6-16-7-5-14)11-15-12-19(8-9-20)17-13(15)2/h4-7,12,20H,3,8-11H2,1-2H3
• InChIKey: JUWWSSLMZBLXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5968555
• LogD (pH = 7.4): 0.12656014
• Log P: 0.64737946
• 摩尔折射率: 91.5922 cm^3
• 极化性: 30.69877 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: 0.53
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7