ethyl 1-[({1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}carbamoyl)methyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 497361
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC(=O)Nc1ccnn1Cc1cccc(c1)F
• InChI: InChI=1S/C18H18FN5O3/c1-2-27-18(26)17-20-8-9-23(17)12-16(25)22-15-6-7-21-24(15)11-13-4-3-5-14(19)10-13/h3-10H,2,11-12H2,1H3,(H,22,25)
• InChIKey: OHVSRRLMRYHTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[({1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}carbamoyl)methyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[({2-[(3-fluorophenyl)methyl]pyrazol-3-yl}carbamoyl)methyl]imidazole-2-carboxylate
• 别名: ethyl 1-(2-{[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)-1H-imidazole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.057822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9111978
• LogD (pH = 7.4): 1.9128706
• Log P: 1.9128929
• 摩尔折射率: 107.5082 cm^3
• 极化性: 35.823982 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 8