N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 838180
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(cc(no1)C(C)C)C(=O)Nc1n(ncc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nccc1NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C17H17ClN4O2/c1-11(2)14-9-15(24-21-14)17(23)20-16-6-7-19-22(16)10-12-4-3-5-13(18)8-12/h3-9,11H,10H2,1-2H3,(H,20,23)
• InChIKey: QDXAWZLOCQFVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-3-isopropylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.503381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5701697
• LogD (pH = 7.4): 3.5699124
• Log P: 3.5702384
• 摩尔折射率: 104.278 cm^3
• 极化性: 34.45065 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5