2-(piperidine-1-carbonyl)-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazine

• ChemBase编号: 363681
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H24N6O2/c26-18(24-10-2-1-3-11-24)16-17(21-9-8-20-16)19(27)25-12-4-5-14(13-25)15-6-7-22-23-15/h6-9,14H,1-5,10-13H2,(H,22,23)
• InChIKey: NOHYAGFRKJUFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-3-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrazine
• 别名: 2-(piperidin-1-ylcarbonyl)-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrazine

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21477042
• LogD (pH = 7.4): 0.2149276
• Log P: 0.21492991
• 摩尔折射率: 101.2145 cm^3
• 极化性: 37.630146 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.46
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3