5-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-N-{[5-(methoxymethyl)furan-2-yl]methyl}-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 393806
• 分子式: C21H21FN4O2S
• 平均质量: 412.4804432
• 单一同位素质量: 412.13692515
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1oc(cc1)COC)C
• Canonical SMILES: COCc1ccc(o1)CNc1nc(c(s1)c1ccn(n1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H21FN4O2S/c1-14-20(19-9-10-26(25-19)12-15-5-3-4-6-18(15)22)29-21(24-14)23-11-16-7-8-17(28-16)13-27-2/h3-10H,11-13H2,1-2H3,(H,23,24)
• InChIKey: SMGBCFIEBLAJET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8248396
• LogD (pH = 7.4): 3.8257396
• Log P: 3.8257513
• 摩尔折射率: 122.2538 cm^3
• 极化性: 42.46058 Å^3
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.77
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 7