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

• ChemBase编号: 508374
• 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)CNCC1OCCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CNCC1CCCO1
• InChI: InChI=1S/C22H25N3O2/c1-25-16-18(14-23-15-21-8-5-13-26-21)22(24-25)17-9-11-20(12-10-17)27-19-6-3-2-4-7-19/h2-4,6-7,9-12,16,21,23H,5,8,13-15H2,1H3
• InChIKey: QQBJIDNYPIZBIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.38

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8101536
• LogD (pH = 7.4): 2.1593962
• Log P: 3.9114065
• 摩尔折射率: 117.4691 cm^3
• 极化性: 42.74558 Å^3
• 极化表面积: 48.31 Å^2