4-methyl-2-({methyl[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenol

• ChemBase编号: 451648
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(Cc1c(ccc(c1)C)O)C
• Canonical SMILES: CN(Cc1cc(C)ccc1O)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H21N3O/c1-14-8-9-18(23)16(10-14)12-22(2)13-17-11-20-21-19(17)15-6-4-3-5-7-15/h3-11,23H,12-13H2,1-2H3,(H,20,21)
• InChIKey: LGLZIMIORIHHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.493656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0281404
• LogD (pH = 7.4): 2.637149
• Log P: 3.5564678
• 摩尔折射率: 94.687 cm^3
• 极化性: 37.162857 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -2.78
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5