methyl({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})[3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 534514
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1cc(C)ccc1n1cccn1)CCCC1CCCO1
• InChI: InChI=1S/C19H27N3O/c1-16-8-9-19(22-12-5-10-20-22)17(14-16)15-21(2)11-3-6-18-7-4-13-23-18/h5,8-10,12,14,18H,3-4,6-7,11,13,15H2,1-2H3
• InChIKey: PFKUFACNMCZHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl})[3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: methyl({[5-methyl-2-(pyrazol-1-yl)phenyl]methyl})[3-(oxolan-2-yl)propyl]amine
• 别名: N-methyl-N-[5-methyl-2-(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): 0.11145757
• LogD (pH = 7.4): 1.3536502
• Log P: 3.509794
• 摩尔折射率: 95.7683 cm^3
• 极化性: 37.257984 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