ethyl 4-({[3-(1H-pyrazol-5-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate

• ChemBase编号: 671914
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-2-26-18(25)23-10-7-14(8-11-23)20-17(24)21-15-5-3-4-13(12-15)16-6-9-19-22-16/h3-6,9,12,14H,2,7-8,10-11H2,1H3,(H,19,22)(H2,20,21,24)
• InChIKey: GUZJHACBAXDEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[3-(1H-pyrazol-5-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[3-(2H-pyrazol-3-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[({[3-(1H-pyrazol-5-yl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.920935
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2021396
• LogD (pH = 7.4): 1.2022821
• Log P: 1.2022967
• 摩尔折射率: 99.29 cm^3
• 极化性: 38.15921 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5