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

• ChemBase编号: 408436
• 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)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C19H21N5O3/c1-12-21-18(27-23-12)16-8-3-4-9-24(16)19(25)15-11-20-22-17(15)13-6-5-7-14(10-13)26-2/h5-7,10-11,16H,3-4,8-9H2,1-2H3,(H,20,22)
• InChIKey: LMIQJXWWVRVILC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.553525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.57183
• LogD (pH = 7.4): 2.5715547
• Log P: 2.5718572
• 摩尔折射率: 100.912 cm^3
• 极化性: 38.400364 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 4