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

• ChemBase编号: 455567
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)C)cn(nc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C15H17N3O2/c1-11-4-3-5-13(6-11)20-14-9-18(10-14)15(19)12-7-16-17(2)8-12/h3-8,14H,9-10H2,1-2H3
• InChIKey: KNMASVHOWAPIJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7447977
• LogD (pH = 7.4): 1.7448113
• Log P: 1.7448114
• 摩尔折射率: 87.1278 cm^3
• 极化性: 28.577545 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3