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

• ChemBase编号: 627632
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-24(19-12-13-26-16-19)14-18-15-25(2)23-22(18)17-8-10-21(11-9-17)27-20-6-4-3-5-7-20/h3-11,15,19H,12-14,16H2,1-2H3
• InChIKey: CMCDYQQAJLQVMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9225293
• LogD (pH = 7.4): 2.6778948
• Log P: 3.777092
• 摩尔折射率: 118.1192 cm^3
• 极化性: 42.745552 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.67
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6