3-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenyl]prop-2-yn-1-ol

• ChemBase编号: 648755
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1([nH]nc(c1)CN(Cc1ccc(C#CCO)cc1)C)C1CC1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H21N3O/c1-21(13-17-11-18(20-19-17)16-8-9-16)12-15-6-4-14(5-7-15)3-2-10-22/h4-7,11,16,22H,8-10,12-13H2,1H3,(H,19,20)
• InChIKey: KIBMUPWUUMEQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenyl]prop-2-yn-1-ol
• IUPAC传统名: 3-[4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenyl]prop-2-yn-1-ol
• 别名: 3-(4-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 13.794073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8133824
• LogD (pH = 7.4): 2.1993618
• Log P: 2.3545964
• 摩尔折射率: 87.1694 cm^3
• 极化性: 33.53196 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -2.99
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7