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

• ChemBase编号: 821881
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)17-20-18(27-23-17)13-6-4-9-25(11-13)19(26)15-10-14(21-22-15)16-7-5-8-24(16)3/h5,7-8,10,12-13H,4,6,9,11H2,1-3H3,(H,21,22)
• InChIKey: BCSIDWUCEFDEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.347587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6739826
• LogD (pH = 7.4): 2.6693182
• Log P: 2.6740532
• 摩尔折射率: 103.3167 cm^3
• 极化性: 39.025356 Å^3
• 极化表面积: 92.84 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.5
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 4