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

• ChemBase编号: 396239
• 分子式: C24H26N4O4S
• 平均质量: 466.55264
• 单一同位素质量: 466.16747633
• SMILES: c1(n(c2nc(cs2)c2ccc(cc2)OC)ncc1C(=O)OCC)CN(C(c1occc1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(C(c1ccco1)C)C)c1scc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H26N4O4S/c1-5-31-23(29)19-13-25-28(21(19)14-27(3)16(2)22-7-6-12-32-22)24-26-20(15-33-24)17-8-10-18(30-4)11-9-17/h6-13,15-16H,5,14H2,1-4H3
• InChIKey: SWIIFDWYAJMBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]pyrazole-4-carboxylate
• 别名: ethyl 5-{[[1-(2-furyl)ethyl](methyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8269079
• LogD (pH = 7.4): 4.6663933
• Log P: 4.700489
• 摩尔折射率: 126.9452 cm^3
• 极化性: 49.603733 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.28
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7