3-(carbamoylmethoxy)-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 449955
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)Nc1ccnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClN4O3/c20-15-5-1-3-13(9-15)11-24-18(7-8-22-24)23-19(26)14-4-2-6-16(10-14)27-12-17(21)25/h1-10H,11-12H2,(H2,21,25)(H,23,26)
• InChIKey: UGBJHBVUQHGPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.463038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4241004
• LogD (pH = 7.4): 2.4241676
• Log P: 2.4241688
• 摩尔折射率: 113.5356 cm^3
• 极化性: 38.574615 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.92
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 7