1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 419689
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H24N6O/c1-15-5-3-7-21-18(15)14-25-9-11-26(12-10-25)20(27)17-13-16(22-23-17)19-6-4-8-24(19)2/h3-8,13H,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: UVIGCVRSXNMKKW-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]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.345988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.286052
• LogD (pH = 7.4): 1.6874079
• Log P: 1.7008739
• 摩尔折射率: 105.8167 cm^3
• 极化性: 40.854065 Å^3

Provided by Chembridge

• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.7