(1-{[methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol

• ChemBase编号: 463065
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(ncc(c1)CN(CC1(CC1)CO)C)c1cc(ccc1)C
• Canonical SMILES: OCC1(CC1)CN(Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C17H23N3O/c1-14-4-3-5-16(8-14)20-11-15(9-18-20)10-19(2)12-17(13-21)6-7-17/h3-5,8-9,11,21H,6-7,10,12-13H2,1-2H3
• InChIKey: RLLMAEWXAFTVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl({[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• IUPAC传统名: (1-{[methyl({[1-(3-methylphenyl)pyrazol-4-yl]methyl})amino]methyl}cyclopropyl)methanol
• 别名: {1-[(methyl{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10485634
• LogD (pH = 7.4): 1.6623977
• Log P: 2.3916895
• 摩尔折射率: 86.1184 cm^3
• 极化性: 33.49278 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: 2.07
• LOG S: -2.04
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6