{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}(1-phenylethyl)amine

• ChemBase编号: 349906
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNC(c1ccccc1)C
• Canonical SMILES: Cn1nc(c(c1)CNC(c1ccccc1)C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H25N3O/c1-19(20-9-5-3-6-10-20)26-17-22-18-28(2)27-25(22)21-13-15-24(16-14-21)29-23-11-7-4-8-12-23/h3-16,18-19,26H,17H2,1-2H3
• InChIKey: OOGFFCIWBVICCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}(1-phenylethyl)amine
• IUPAC传统名: {[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}(1-phenylethyl)amine
• 别名: N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5630856
• LogD (pH = 7.4): 3.9782753
• Log P: 5.633866
• 摩尔折射率: 128.2458 cm^3
• 极化性: 46.93449 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.37
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7