4-[4-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase编号: 556996
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c(n[nH]c1)C)CN(Cc1ccc(C#CCCO)cc1)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C17H21N3O/c1-14-17(11-18-19-14)13-20(2)12-16-8-6-15(7-9-16)5-3-4-10-21/h6-9,11,21H,4,10,12-13H2,1-2H3,(H,18,19)
• InChIKey: UQZQRJODEACXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8549185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3040969
• LogD (pH = 7.4): 1.44667
• Log P: 2.0698254
• 摩尔折射率: 84.695 cm^3
• 极化性: 32.42039 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: 2.68
• LOG S: -2.55
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7