(1-{[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopentyl)methanol

• ChemBase编号: 448878
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(ncc(c1)CN(CC1(CO)CCCC1)C)c1c(C)cccc1
• Canonical SMILES: OCC1(CCCC1)CN(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C19H27N3O/c1-16-7-3-4-8-18(16)22-13-17(11-20-22)12-21(2)14-19(15-23)9-5-6-10-19/h3-4,7-8,11,13,23H,5-6,9-10,12,14-15H2,1-2H3
• InChIKey: DVVFMTNYTBBRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopentyl)methanol
• IUPAC传统名: (1-{[methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})amino]methyl}cyclopentyl)methanol
• 别名: {1-[(methyl{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]cyclopentyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5387559
• LogD (pH = 7.4): 2.308806
• Log P: 3.2808268
• 摩尔折射率: 95.3204 cm^3
• 极化性: 37.18373 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.21
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6