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

• ChemBase编号: 382015
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1F)F)CC1COCCO1
• InChI: InChI=1S/C16H19F2N3O2/c1-21(9-13-10-22-4-5-23-13)8-11-7-19-20-16(11)14-3-2-12(17)6-15(14)18/h2-3,6-7,13H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: ISPUFHSHVDBTPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3660996
• LogD (pH = 7.4): 1.4067256
• Log P: 2.3315973
• 摩尔折射率: 83.2733 cm^3
• 极化性: 32.506866 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: 1.98
• LOG S: -2.06
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5