ethyl 4-{1-[(1R)-1-carbamoylethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 792646
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](C(=O)N)C)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1c(ncn1[C@@H](C(=O)N)C)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-3-26-18(25)15-13(9-21-22-15)16-14(12-7-5-4-6-8-12)20-10-23(16)11(2)17(19)24/h4-11H,3H2,1-2H3,(H2,19,24)(H,21,22)/t11-/m1/s1
• InChIKey: OKHPRJRLFRCYCU-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(1R)-1-carbamoylethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{3-[(1R)-1-carbamoylethyl]-5-phenylimidazol-4-yl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{1-[(1R)-2-amino-1-methyl-2-oxoethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.219468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6858099
• LogD (pH = 7.4): 1.7670511
• Log P: 1.7688782
• 摩尔折射率: 96.1774 cm^3
• 极化性: 38.85825 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.16
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 7