{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)propylamine

• ChemBase编号: 365215
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(CC1OCCC1)CCC
• Canonical SMILES: CCCN(Cc1cc(OC)ccc1n1cccn1)CC1CCCO1
• InChI: InChI=1S/C19H27N3O2/c1-3-10-21(15-18-6-4-12-24-18)14-16-13-17(23-2)7-8-19(16)22-11-5-9-20-22/h5,7-9,11,13,18H,3-4,6,10,12,14-15H2,1-2H3
• InChIKey: UNCJVSLUTVSCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)propylamine
• IUPAC传统名: {[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)propylamine
• 别名: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-(tetrahydrofuran-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07175441
• LogD (pH = 7.4): 1.5107044
• Log P: 3.1407092
• 摩尔折射率: 96.9529 cm^3
• 极化性: 37.98887 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.08
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8