4-(5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 829635
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2CC(C2)OCc2c(C)cccc2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C21H21N3O3/c1-14-4-2-3-5-16(14)13-27-18-11-24(12-18)21(26)20-10-19(22-23-20)15-6-8-17(25)9-7-15/h2-10,18,25H,11-13H2,1H3,(H,22,23)
• InChIKey: RZBIOOAOSGPSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.1330185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3039737
• LogD (pH = 7.4): 3.296232
• Log P: 3.3040948
• 摩尔折射率: 103.6383 cm^3
• 极化性: 40.209736 Å^3
• 极化表面积: 78.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.54
• 极化表面积: 78.45 Å^2