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

• ChemBase编号: 670249
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C18H15N5O3/c1-23(10-11-2-7-14-16(8-11)22-26-21-14)18(25)17-9-15(19-20-17)12-3-5-13(24)6-4-12/h2-9,24H,10H2,1H3,(H,19,20)
• InChIKey: KSRAQPJRPITEJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2993088
• LogD (pH = 7.4): 2.291599
• Log P: 2.2994294
• 摩尔折射率: 95.9292 cm^3
• 极化性: 37.439632 Å^3
• 极化表面积: 108.14 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.77
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4