1-(2-methoxyphenyl)-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 402575
• 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)Oc2cc(ccc2)C)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C21H21N3O3/c1-15-6-5-7-17(10-15)27-18-13-23(14-18)21(25)16-11-22-24(12-16)19-8-3-4-9-20(19)26-2/h3-12,18H,13-14H2,1-2H3
• InChIKey: FCMSENZYAUBWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrazole
• 别名: 1-(2-methoxyphenyl)-4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2450936
• LogD (pH = 7.4): 3.2450986
• Log P: 3.2450986
• 摩尔折射率: 103.0493 cm^3
• 极化性: 39.594807 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5