1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 770371
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-13-21-18(27-22-13)16-8-5-6-10-23(16)19(25)14-11-20-24(12-14)15-7-3-4-9-17(15)26-2/h3-4,7,9,11-12,16H,5-6,8,10H2,1-2H3
• InChIKey: SKJPKWUGBPANOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2149475
• LogD (pH = 7.4): 2.2149525
• Log P: 2.2149527
• 摩尔折射率: 100.8221 cm^3
• 极化性: 37.740208 Å^3
• 极化表面积: 86.28 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: 0
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4