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

• ChemBase编号: 784035
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1c(nn(c1)CC)C)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1cn(nc1C)CC
• InChI: InChI=1S/C23H28N6OS/c1-5-28-15-19(16(2)26-28)14-24-23-25-17(3)22(31-23)21-11-13-29(27-21)12-10-18-6-8-20(30-4)9-7-18/h6-9,11,13,15H,5,10,12,14H2,1-4H3,(H,24,25)
• InChIKey: LNRZEIKUTCBUNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.872457
• LogD (pH = 7.4): 3.874033
• Log P: 3.874053
• 摩尔折射率: 147.6636 cm^3
• 极化性: 48.001823 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.99
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7