N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide

• ChemBase编号: 845853
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1(ncc(c1)CN(C(=O)c1cc2c(non2)cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc2c(c1)non2)C
• InChI: InChI=1S/C19H17N5O3/c1-23(19(25)14-6-7-17-18(8-14)22-27-21-17)11-13-10-20-24(12-13)15-4-3-5-16(9-15)26-2/h3-10,12H,11H2,1-2H3
• InChIKey: YTFCEZLMQUNCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2,1,3-benzoxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.27385
• LogD (pH = 7.4): 2.273881
• Log P: 2.2738812
• 摩尔折射率: 100.4441 cm^3
• 极化性: 38.675755 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: 1.2
• LOG S: -2.87
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5