5-{1-[2-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl}-4-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 464608
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1oc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1ccc(o1)C
• InChI: InChI=1S/C22H24N4O2S/c1-15-4-7-19(28-15)14-23-22-24-16(2)21(29-22)20-11-13-26(25-20)12-10-17-5-8-18(27-3)9-6-17/h4-9,11,13H,10,12,14H2,1-3H3,(H,23,24)
• InChIKey: FNKXGNKRPJDYCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.704664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2169085
• LogD (pH = 7.4): 4.217811
• Log P: 4.217823
• 摩尔折射率: 126.9607 cm^3
• 极化性: 44.460033 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: 4.95
• LOG S: -7.44
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 7