N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 454052
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(C1CCOC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(C1COCC1)C
• InChI: InChI=1S/C16H20FN3O2/c1-20(12-5-6-22-10-12)9-11-8-18-19-16(11)14-4-3-13(21-2)7-15(14)17/h3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: LPMDXUREAWQCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• Acid pKa: 14.208101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7238961
• LogD (pH = 7.4): 1.0300356
• Log P: 2.1381593
• 摩尔折射率: 83.342 cm^3
• 极化性: 32.792614 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -1.52
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4