ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-{[(1-methoxypropan-2-yl)amino]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 316901
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: n1(c(c(cn1)C(=O)OCC)CNC(COC)C)c1nc(cs1)c1ccc(cc1)OC
• Canonical SMILES: COCC(NCc1c(cnn1c1scc(n1)c1ccc(cc1)OC)C(=O)OCC)C
• InChI: InChI=1S/C21H26N4O4S/c1-5-29-20(26)17-10-23-25(19(17)11-22-14(2)12-27-3)21-24-18(13-30-21)15-6-8-16(28-4)9-7-15/h6-10,13-14,22H,5,11-12H2,1-4H3
• InChIKey: XHFXOCVUFBGJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-{[(1-methoxypropan-2-yl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-{[(1-methoxypropan-2-yl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 5-{[(2-methoxy-1-methylethyl)amino]methyl}-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6500536
• LogD (pH = 7.4): 3.2107773
• Log P: 3.485746
• 摩尔折射率: 115.6905 cm^3
• 极化性: 45.68545 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.25
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7