N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 574083
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1cc2c(OCCO2)cc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1ccccc1F)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H21FN4O2S/c1-15-22(19-8-9-28(27-19)14-17-4-2-3-5-18(17)24)31-23(26-15)25-13-16-6-7-20-21(12-16)30-11-10-29-20/h2-9,12H,10-11,13-14H2,1H3,(H,25,26)
• InChIKey: QQHMNOFYJKUPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-{1-[(2-fluorophenyl)methyl]pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.503903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4819255
• LogD (pH = 7.4): 4.4828477
• Log P: 4.4828596
• 摩尔折射率: 129.3757 cm^3
• 极化性: 45.519707 Å^3
• 极化表面积: 61.2 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: 4.9
• LOG S: -7.42
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6