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

• ChemBase编号: 460983
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: n1(c(c(cn1)C(=O)OCC)CN[C@@H]1CC[C@H](CC1)O)c1nc(cs1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN[C@@H]1CC[C@H](CC1)O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4O3S/c1-2-29-21(28)18-12-24-26(20(18)13-23-16-8-10-17(27)11-9-16)22-25-19(14-30-22)15-6-4-3-5-7-15/h3-7,12,14,16-17,23,27H,2,8-11,13H2,1H3/t16-,17-
• InChIKey: VRIXGLVMCQIVHP-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2932214
• LogD (pH = 7.4): 3.0234137
• Log P: 3.6863697
• 摩尔折射率: 116.4487 cm^3
• 极化性: 46.043674 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.8
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6