N-cyclopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxamide

• ChemBase编号: 739727
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccccc1c1n[nH]cn1)NC1CC1
• InChI: InChI=1S/C17H20N6O2/c24-16(21-11-5-6-11)14-9-18-7-8-23(14)17(25)13-4-2-1-3-12(13)15-19-10-20-22-15/h1-4,10-11,14,18H,5-9H2,(H,21,24)(H,19,20,22)
• InChIKey: IBWHILAVHWJOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.828917
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3646958
• LogD (pH = 7.4): 0.027467048
• Log P: 0.10171235
• 摩尔折射率: 103.7178 cm^3
• 极化性: 35.39668 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -1.89
• LOG S: -1.38
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4