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

• ChemBase编号: 447500
• 分子式: C20H24FN5OS
• 平均质量: 401.5008632
• 单一同位素质量: 401.16855963
• SMILES: c1(c2nn(cc2)CCN2CCOCC2)c(nc(s1)NCc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CNc1nc(c(s1)c1ccn(n1)CCN1CCOCC1)C
• InChI: InChI=1S/C20H24FN5OS/c1-15-19(28-20(23-15)22-14-16-3-2-4-17(21)13-16)18-5-6-26(24-18)8-7-25-9-11-27-12-10-25/h2-6,13H,7-12,14H2,1H3,(H,22,23)
• InChIKey: MPZYTBRCPJNCRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5215243
• LogD (pH = 7.4): 2.8957763
• Log P: 3.0453978
• 摩尔折射率: 120.8993 cm^3
• 极化性: 42.31579 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.03
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7