{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 562241
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(Cc1nocc1)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(Cc1nocc1)C
• InChI: InChI=1S/C16H17FN4O2/c1-21(10-13-5-6-23-20-13)9-12-8-18-19-16(12)11-3-4-15(22-2)14(17)7-11/h3-8H,9-10H2,1-2H3,(H,18,19)
• InChIKey: LDAHWDGICFINBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.471801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1449801
• LogD (pH = 7.4): 2.321437
• Log P: 2.4074233
• 摩尔折射率: 85.2643 cm^3
• 极化性: 32.88396 Å^3
• 极化表面积: 67.18 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.99
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5