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

• ChemBase编号: 739457
• 分子式: C22H21N5O2S
• 平均质量: 419.49944
• 单一同位素质量: 419.14159594
• SMILES: n1(c2nc(cs2)c2ccccc2)c(c(cn1)C(=O)OCC)CNCc1cnccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cccnc1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2S/c1-2-29-21(28)18-13-25-27(20(18)14-24-12-16-7-6-10-23-11-16)22-26-19(15-30-22)17-8-4-3-5-9-17/h3-11,13,15,24H,2,12,14H2,1H3
• InChIKey: RXMDUKAQKAXLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(4-phenyl-1,3-thiazol-2-yl)-5-{[(3-pyridinylmethyl)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): 2.3713248
• LogD (pH = 7.4): 3.6620777
• Log P: 3.7806184
• 摩尔折射率: 116.2207 cm^3
• 极化性: 45.635162 Å^3
• 极化表面积: 81.93 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: 3.0
• LOG S: -4.96
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7