methyl 4-({1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}carbamoyl)piperazine-1-carboxylate

• ChemBase编号: 477051
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: c1(NC(=O)N2CCN(C(=O)OC)CC2)n(ncc1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccnn1Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN5O3/c1-26-17(25)22-9-7-21(8-10-22)16(24)20-15-5-6-19-23(15)12-13-3-2-4-14(18)11-13/h2-6,11H,7-10,12H2,1H3,(H,20,24)
• InChIKey: LAXMRRQDKPWKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}carbamoyl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-({2-[(3-fluorophenyl)methyl]pyrazol-3-yl}carbamoyl)piperazine-1-carboxylate
• 别名: methyl 4-({[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.198256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4023336
• LogD (pH = 7.4): 1.4023925
• Log P: 1.4023939
• 摩尔折射率: 104.3217 cm^3
• 极化性: 34.67809 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.34
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4