{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 454473
• 分子式: C22H26FN3O2S
• 平均质量: 415.5241432
• 单一同位素质量: 415.17297631
• SMILES: n1(nc(c(c1)CN(CC1OCCOC1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)CC1COCCO1
• InChI: InChI=1S/C22H26FN3O2S/c1-15-10-19(16(2)29-15)22-17(11-25(3)13-18-14-27-8-9-28-18)12-26(24-22)21-7-5-4-6-20(21)23/h4-7,10,12,18H,8-9,11,13-14H2,1-3H3
• InChIKey: BDMJOOVFSWMMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3920984
• LogD (pH = 7.4): 4.16618
• Log P: 5.0426936
• 摩尔折射率: 114.9496 cm^3
• 极化性: 45.25967 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.18
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6