4-(3-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase编号: 742903
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: n1c(NC(=O)N2CCN(c3cc(Cl)ccc3)CC2)n[nH]c1c1ccccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C19H19ClN6O/c20-15-7-4-8-16(13-15)25-9-11-26(12-10-25)19(27)22-18-21-17(23-24-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H2,21,22,23,24,27)
• InChIKey: ZSYFCRRHYHDWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(3-chlorophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.156808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.987286
• LogD (pH = 7.4): 3.9200602
• Log P: 3.988268
• 摩尔折射率: 118.6536 cm^3
• 极化性: 39.946545 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 3.67
• LOG S: -5.12
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3