ethyl 2-chloro-5-{[4-(1H-pyrazol-3-yl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 601911
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1cc(C(=O)OCC)c(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C18H21ClN4O3/c1-2-26-17(24)14-11-13(3-4-15(14)19)21-18(25)23-9-6-12(7-10-23)16-5-8-20-22-16/h3-5,8,11-12H,2,6-7,9-10H2,1H3,(H,20,22)(H,21,25)
• InChIKey: UCKRALPATIJRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-5-{[4-(1H-pyrazol-3-yl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: ethyl 2-chloro-5-[4-(1H-pyrazol-3-yl)piperidine-1-carbonylamino]benzoate
• 别名: ethyl 2-chloro-5-({[4-(1H-pyrazol-3-yl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.026064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9942575
• LogD (pH = 7.4): 2.9943466
• Log P: 2.9943488
• 摩尔折射率: 101.0449 cm^3
• 极化性: 37.593708 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5