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

• ChemBase编号: 472187
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H22N6O/c1-22-9-5-7-16(22)14-12-15(20-19-14)18(25)24-10-4-3-6-17(24)13-8-11-23(2)21-13/h5,7-9,11-12,17H,3-4,6,10H2,1-2H3,(H,19,20)
• InChIKey: ZGHXVSPKDGWOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.337684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0480785
• LogD (pH = 7.4): 2.0433254
• Log P: 2.0481877
• 摩尔折射率: 107.673 cm^3
• 极化性: 37.025932 Å^3
• 极化表面积: 71.74 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: 3
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.89
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 3