N-[(2-methoxyphenyl)methyl]-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 393638
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNc1sc(c(n1)C)c1ccn(n1)CCCc1cccc(n1)C
• InChI: InChI=1S/C24H27N5OS/c1-17-8-6-10-20(26-17)11-7-14-29-15-13-21(28-29)23-18(2)27-24(31-23)25-16-19-9-4-5-12-22(19)30-3/h4-6,8-10,12-13,15H,7,11,14,16H2,1-3H3,(H,25,27)
• InChIKey: BPOHAZFXFIWZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(2-methoxybenzyl)-4-methyl-5-{1-[3-(6-methyl-2-pyridinyl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.40894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3526092
• LogD (pH = 7.4): 4.1569715
• Log P: 4.1901975
• 摩尔折射率: 136.0319 cm^3
• 极化性: 48.545925 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -8.26
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 8