3-(1-methyl-1H-pyrrol-2-yl)-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 842607
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cc1ccccc1OC1CN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H20N4O2/c1-13-6-3-4-8-18(13)25-14-11-23(12-14)19(24)16-10-15(20-21-16)17-7-5-9-22(17)2/h3-10,14H,11-12H2,1-2H3,(H,20,21)
• InChIKey: OUEPGMFOVANHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-5-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-[3-(2-methylphenoxy)azetidine-1-carbonyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole
• 别名: 5-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.343348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.797702
• LogD (pH = 7.4): 2.7929742
• Log P: 2.7977734
• 摩尔折射率: 96.0865 cm^3
• 极化性: 37.220005 Å^3
• 极化表面积: 63.15 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.62
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4