5-(1-cyclopentyl-1H-pyrazol-3-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 347950
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: c1(c2nn(cc2)C2CCCC2)c(nc(s1)NCc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(CNc2nc(c(s2)c2ccn(n2)C2CCCC2)C)ccc1F
• InChI: InChI=1S/C20H23FN4OS/c1-13-19(17-9-10-25(24-17)15-5-3-4-6-15)27-20(23-13)22-12-14-7-8-16(21)18(11-14)26-2/h7-11,15H,3-6,12H2,1-2H3,(H,22,23)
• InChIKey: QDZHTVRAOOQWDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.44135
• LogD (pH = 7.4): 4.4422727
• Log P: 4.4422846
• 摩尔折射率: 116.6821 cm^3
• 极化性: 40.770756 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 4.74
• LOG S: -7.18
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5