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

• ChemBase编号: 375187
• 分子式: C22H23FN6S
• 平均质量: 422.5216232
• 单一同位素质量: 422.16889399
• SMILES: c1(c2nn(cc2)C2CCCC2)c(nc(s1)NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNc1nc(c(s1)c1ccn(n1)C1CCCC1)C
• InChI: InChI=1S/C22H23FN6S/c1-14-21(19-10-11-29(28-19)18-4-2-3-5-18)30-22(26-14)24-12-16-13-25-27-20(16)15-6-8-17(23)9-7-15/h6-11,13,18H,2-5,12H2,1H3,(H,24,26)(H,25,27)
• InChIKey: VFFGEEWRYYGISB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.130788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.93616
• LogD (pH = 7.4): 4.937202
• Log P: 4.9372153
• 摩尔折射率: 128.6705 cm^3
• 极化性: 45.994957 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -7.69
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6