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

• ChemBase编号: 607629
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H22N6OS/c1-13-19-14(12-26-13)11-23-6-8-24(9-7-23)18(25)16-10-15(20-21-16)17-4-3-5-22(17)2/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,21)
• InChIKey: MRTKCAYSRNLMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.345917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0229003
• LogD (pH = 7.4): 1.1797092
• Log P: 1.1869824
• 摩尔折射率: 102.5815 cm^3
• 极化性: 39.52318 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.97
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4