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

• ChemBase编号: 379190
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(c2nc(cs2)c2ccccc2)c(c(cn1)C(=O)OCC)CNCC1OCCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1CCCO1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3S/c1-2-27-20(26)17-12-23-25(19(17)13-22-11-16-9-6-10-28-16)21-24-18(14-29-21)15-7-4-3-5-8-15/h3-5,7-8,12,14,16,22H,2,6,9-11,13H2,1H3
• InChIKey: LZHVAUMCKGPGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(oxolan-2-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(oxolan-2-ylmethyl)amino]methyl}-1-(4-phenyl-1,3-thiazol-2-yl)pyrazole-4-carboxylate
• 别名: ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-{[(tetrahydro-2-furanylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.718447
• LogD (pH = 7.4): 3.342479
• Log P: 3.6924067
• 摩尔折射率: 112.0197 cm^3
• 极化性: 44.27575 Å^3
• 极化表面积: 78.27 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: 7
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.71
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7