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

• ChemBase编号: 834774
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H19N3O3/c1-13-3-2-4-16(9-13)26-17-11-23(12-17)20(25)19-10-18(21-22-19)14-5-7-15(24)8-6-14/h2-10,17,24H,11-12H2,1H3,(H,21,22)
• InChIKey: BSBHKECWKPAQMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2705257
• LogD (pH = 7.4): 3.2627835
• Log P: 3.2706468
• 摩尔折射率: 98.5344 cm^3
• 极化性: 38.35609 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.2
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4