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

• ChemBase编号: 655562
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(n(c2nc(cs2)c2ccccc2)ncc1C(=O)OCC)CN(CC1OCCOC1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(CC1COCCO1)C)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4O4S/c1-3-29-21(27)18-11-23-26(20(18)13-25(2)12-17-14-28-9-10-30-17)22-24-19(15-31-22)16-7-5-4-6-8-16/h4-8,11,15,17H,3,9-10,12-14H2,1-2H3
• InChIKey: IEDSFXOVGQVXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1-(4-phenyl-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: 0
• LogD (pH = 5.5): 2.54456
• LogD (pH = 7.4): 3.4140744
• Log P: 3.4511566
• 摩尔折射率: 118.8479 cm^3
• 极化性: 46.81893 Å^3
• 极化表面积: 78.71 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: 8
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.31
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7