3-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 388292
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C20H22N4O3/c1-24(12-18-15-5-3-4-6-19(15)27-23-18)20(25)17-11-16(21-22-17)13-7-9-14(26-2)10-8-13/h7-11H,3-6,12H2,1-2H3,(H,21,22)
• InChIKey: HCZFXNAPOPJAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.428231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7575936
• LogD (pH = 7.4): 2.7537146
• Log P: 2.757666
• 摩尔折射率: 102.7682 cm^3
• 极化性: 39.179855 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.05
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5