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

• ChemBase编号: 827395
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(CC1OCCOC1)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(CC1COCCO1)C
• InChI: InChI=1S/C17H22FN3O3/c1-21(10-14-11-23-5-6-24-14)9-13-8-19-20-17(13)12-3-4-16(22-2)15(18)7-12/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: KHLQGIZRXFKJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 14.471913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6712862
• LogD (pH = 7.4): 1.1013361
• Log P: 2.031224
• 摩尔折射率: 89.5201 cm^3
• 极化性: 35.33215 Å^3
• 极化表面积: 59.61 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: 1.69
• LOG S: -1.07
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 5