3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole

• ChemBase编号: 354945
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-7-6-8-16(2)21(15)28-19-12-25(13-19)22(26)20-11-17(23-24-20)14-27-18-9-4-3-5-10-18/h3-11,19H,12-14H2,1-2H3,(H,23,24)
• InChIKey: AAYBEOVWGDVUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• 别名: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-5-(phenoxymethyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.078526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.007198
• LogD (pH = 7.4): 4.006323
• Log P: 4.0072103
• 摩尔折射率: 107.5343 cm^3
• 极化性: 40.686848 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6