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

• ChemBase编号: 439110
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(nccc1)c1cc(c(CN(CCCC2OCCC2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)CCCC1CCCO1
• InChI: InChI=1S/C19H27N3O/c1-16-14-18(22-12-5-10-20-22)9-8-17(16)15-21(2)11-3-6-19-7-4-13-23-19/h5,8-10,12,14,19H,3-4,6-7,11,13,15H2,1-2H3
• InChIKey: AIKNTMZMTJRKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: methyl({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})[3-(oxolan-2-yl)propyl]amine
• 别名: N-methyl-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): 0.1088627
• LogD (pH = 7.4): 1.341884
• Log P: 3.509794
• 摩尔折射率: 95.7683 cm^3
• 极化性: 37.258522 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