3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 450389
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H22N6O2/c1-23-8-4-6-16(23)14-11-15(22-21-14)19(27)25-9-3-5-13(12-25)17(26)18-20-7-10-24(18)2/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3,(H,21,22)
• InChIKey: WXDCUDDYUBWSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 9.347602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2018065
• LogD (pH = 7.4): 1.2131072
• Log P: 1.2180685
• 摩尔折射率: 102.1656 cm^3
• 极化性: 38.948368 Å^3
• 极化表面积: 88.81 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: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.63
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4