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

• ChemBase编号: 683746
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1(ncc(c1)CN(CC1COCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(CC1COCC1)C
• InChI: InChI=1S/C17H23N3O2/c1-19(10-14-6-7-22-13-14)11-15-9-18-20(12-15)16-4-3-5-17(8-16)21-2/h3-5,8-9,12,14H,6-7,10-11,13H2,1-2H3
• InChIKey: WRAXWRHUUFQUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1624813
• LogD (pH = 7.4): 0.5434207
• Log P: 1.8615648
• 摩尔折射率: 88.0193 cm^3
• 极化性: 34.30385 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.66
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6