{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 375074
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CC1OCCC1)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CC1CCCO1)C)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-25(17-22-12-7-13-28-22)15-19-16-26(20-9-4-3-5-10-20)24-23(19)18-8-6-11-21(14-18)27-2/h3-6,8-11,14,16,22H,7,12-13,15,17H2,1-2H3
• InChIKey: RURBOIFQBRUOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4368962
• LogD (pH = 7.4): 3.191681
• Log P: 4.2944546
• 摩尔折射率: 112.4445 cm^3
• 极化性: 45.319454 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.03
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7