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

• ChemBase编号: 727194
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C19H23N5OS/c1-15-4-5-18(26-15)16-14-17(21-20-16)19(25)24-12-10-23(11-13-24)9-8-22-6-2-3-7-22/h2-7,14H,8-13H2,1H3,(H,20,21)
• InChIKey: GQSSGSNYQBXNCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.96837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3346436
• LogD (pH = 7.4): 2.7283528
• Log P: 2.8127859
• 摩尔折射率: 104.9997 cm^3
• 极化性: 40.420357 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.25
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5