N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 464325
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C17H17N5O3/c1-22(9-15-18-16(21-25-15)10-6-7-10)17(24)13-8-12(19-20-13)11-4-2-3-5-14(11)23/h2-5,8,10,23H,6-7,9H2,1H3,(H,19,20)
• InChIKey: ITDVJEWKJWXTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-(2-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.801822
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1090682
• LogD (pH = 7.4): 2.0925784
• Log P: 2.109291
• 摩尔折射率: 91.8191 cm^3
• 极化性: 34.662254 Å^3
• 极化表面积: 108.14 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: 2
• Log P: -1.12
• LOG S: -1.45
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5