N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 829194
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: C1(C(=O)Nc2n(ncc2)Cc2cc(Cl)ccc2)(ON=C(C1)C)C
• Canonical SMILES: Clc1cccc(c1)Cn1nccc1NC(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C16H17ClN4O2/c1-11-9-16(2,23-20-11)15(22)19-14-6-7-18-21(14)10-12-4-3-5-13(17)8-12/h3-8H,9-10H2,1-2H3,(H,19,22)
• InChIKey: NZHOQLAKQMVXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6734295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8311644
• LogD (pH = 7.4): 2.834691
• Log P: 2.8347383
• 摩尔折射率: 99.0337 cm^3
• 极化性: 33.33818 Å^3
• 极化表面积: 68.51 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: 3.31
• LOG S: -4.45
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 4