1-(1H-pyrazole-3-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 738359
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C12H17N7O/c20-12(11-1-2-14-16-11)18-6-3-17(4-7-18)5-8-19-10-13-9-15-19/h1-2,9-10H,3-8H2,(H,14,16)
• InChIKey: QPTJGJFNBRKYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazole-3-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(1H-pyrazole-3-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(1H-pyrazol-3-ylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.311125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4600174
• LogD (pH = 7.4): -0.6780828
• Log P: -0.6485466
• 摩尔折射率: 86.4618 cm^3
• 极化性: 27.335114 Å^3
• 极化表面积: 82.94 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -0.01
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4