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

• ChemBase编号: 380279
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)c1n[nH]cc1)CCCC1CCCO1
• InChI: InChI=1S/C16H23N3O2/c1-19(10-2-4-13-5-3-11-20-13)12-14-6-7-16(21-14)15-8-9-17-18-15/h6-9,13H,2-5,10-12H2,1H3,(H,17,18)
• InChIKey: DWMYFEOOENVIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(oxolan-2-yl)propyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: methyl[3-(oxolan-2-yl)propyl]{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 13.207318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.989236
• LogD (pH = 7.4): 0.5883347
• Log P: 2.2280614
• 摩尔折射率: 83.0854 cm^3
• 极化性: 33.027275 Å^3
• 极化表面积: 54.29 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.06
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 7