N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 778665
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H17N5O3/c1-23(11-13-7-8-15-16(9-13)22-27-21-15)19(25)14-10-20-24(12-14)17-5-3-4-6-18(17)26-2/h3-10,12H,11H2,1-2H3
• InChIKey: KFXLBFBAVYIQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2738762
• LogD (pH = 7.4): 2.2738812
• Log P: 2.2738812
• 摩尔折射率: 100.4441 cm^3
• 极化性: 38.68102 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.87
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5