1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

• ChemBase编号: 456191
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)c1cc(c2nc[nH]n2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1n[nH]cn1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-5-1-4-16(11-17)18-21-14-22-23-18)25-9-7-24(8-10-25)13-15-3-2-6-20-12-15/h1-6,11-12,14H,7-10,13H2,(H,21,22,23)
• InChIKey: CJTSGMTWKRFZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine
• 别名: 1-(pyridin-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -1.89

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.57332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7392397
• LogD (pH = 7.4): 1.5009277
• Log P: 1.5313077
• 摩尔折射率: 111.7082 cm^3
• 极化性: 38.056377 Å^3
• 极化表面积: 78.01 Å^2