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

• ChemBase编号: 674389
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H21N5O3/c1-23(12-17-21-18(27-22-17)13-6-5-7-13)19(25)14-10-20-24(11-14)15-8-3-4-9-16(15)26-2/h3-4,8-11,13H,5-7,12H2,1-2H3
• InChIKey: QFFHGFHAXQLVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyphenyl)-N-methylpyrazole-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-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): 2.3803594
• LogD (pH = 7.4): 2.3803644
• Log P: 2.3803647
• 摩尔折射率: 100.935 cm^3
• 极化性: 37.740257 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6