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

• ChemBase编号: 452126
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C17H21N7O/c1-22-7-4-6-15(22)13-9-14(20-19-13)17(25)24-8-3-5-12(10-24)16-21-18-11-23(16)2/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H,19,20)
• InChIKey: DCFQYKVQNDZIFB-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-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.3476095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4452603
• LogD (pH = 7.4): 0.44073442
• Log P: 0.4454891
• 摩尔折射率: 96.9425 cm^3
• 极化性: 36.161938 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.21
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3