2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 368718
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(C2CN(C(=O)c3cc(n[nH]3)c3c(O)cccc3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H19N5O2/c1-11-7-12(2)23(21-11)13-9-22(10-13)18(25)16-8-15(19-20-16)14-5-3-4-6-17(14)24/h3-8,13,24H,9-10H2,1-2H3,(H,19,20)
• InChIKey: IIUHAODQIYRDAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.802317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6707703
• LogD (pH = 7.4): 1.6569552
• Log P: 1.6736883
• 摩尔折射率: 105.6746 cm^3
• 极化性: 36.254745 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.21
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 3