3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-6-methylpyridin-2-ol

• ChemBase编号: 491225
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1([nH]nc(c1)CN(Cc1c(nc(cc1)C)O)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(nc1O)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C15H20N4O/c1-10-3-4-12(15(20)16-10)8-19(2)9-13-7-14(18-17-13)11-5-6-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: OUGSDKFGVGCNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-6-methylpyridin-2-ol
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-6-methylpyridin-2-ol
• 别名: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-6-methyl-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.624893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34318477
• LogD (pH = 7.4): 1.706916
• Log P: 1.8526921
• 摩尔折射率: 79.4506 cm^3
• 极化性: 29.964952 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.92
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5