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

• ChemBase编号: 688070
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(ncc(c1)CN(CCCC1OCCC1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1C)CCCC1CCCO1
• InChI: InChI=1S/C19H27N3O/c1-16-7-3-4-10-19(16)22-15-17(13-20-22)14-21(2)11-5-8-18-9-6-12-23-18/h3-4,7,10,13,15,18H,5-6,8-9,11-12,14H2,1-2H3
• InChIKey: ZQRYSNZHGFUNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: methyl({[1-(2-methylphenyl)pyrazol-4-yl]methyl})[3-(oxolan-2-yl)propyl]amine
• 别名: N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5543793
• LogD (pH = 7.4): 2.2851105
• Log P: 3.509794
• 摩尔折射率: 95.7683 cm^3
• 极化性: 37.2586 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7