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

• ChemBase编号: 541222
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H21N5OS/c1-13-4-3-7-20-18(13)23-8-10-24(11-9-23)19(25)16-12-15(21-22-16)17-6-5-14(2)26-17/h3-7,12H,8-11H2,1-2H3,(H,21,22)
• InChIKey: XBZSVANCCYTKTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.966666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.420655
• LogD (pH = 7.4): 3.4534557
• Log P: 3.5799541
• 摩尔折射率: 104.9515 cm^3
• 极化性: 39.59063 Å^3
• 极化表面积: 65.12 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: 1.27
• LOG S: -2.96
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3