1-methyl-3-(4-phenoxyphenyl)-4-[(2-phenylazetidin-1-yl)methyl]-1H-pyrazole

• ChemBase编号: 645641
• 分子式: C26H25N3O
• 平均质量: 395.4962
• 单一同位素质量: 395.19976244
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1C(CC1)c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC1c1ccccc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H25N3O/c1-28-18-22(19-29-17-16-25(29)20-8-4-2-5-9-20)26(27-28)21-12-14-24(15-13-21)30-23-10-6-3-7-11-23/h2-15,18,25H,16-17,19H2,1H3
• InChIKey: AAGHKGHKLSISOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(4-phenoxyphenyl)-4-[(2-phenylazetidin-1-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-methyl-3-(4-phenoxyphenyl)-4-[(2-phenylazetidin-1-yl)methyl]pyrazole
• 别名: 1-methyl-3-(4-phenoxyphenyl)-4-[(2-phenyl-1-azetidinyl)methyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8618207
• LogD (pH = 7.4): 4.635106
• Log P: 5.5485406
• 摩尔折射率: 131.6883 cm^3
• 极化性: 48.037064 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.89
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6