4-(3-amino-1H-1,2,4-triazole-5-amido)-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 581027
• 分子式: C11H19N7O2
• 平均质量: 281.31426
• 单一同位素质量: 281.16002288
• SMILES: c1(nc(n[nH]1)N)C(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C11H19N7O2/c1-2-13-11(20)18-5-3-7(4-6-18)14-9(19)8-15-10(12)17-16-8/h7H,2-6H2,1H3,(H,13,20)(H,14,19)(H3,12,15,16,17)
• InChIKey: UZURBQHDOCLWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-amino-1H-1,2,4-triazole-5-amido)-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-(5-amino-2H-1,2,4-triazole-3-amido)-N-ethylpiperidine-1-carboxamide
• 别名: 4-{[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]amino}-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9505267
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.6082324
• LogD (pH = 7.4): -1.7114683
• Log P: -1.6067295
• 摩尔折射率: 75.0625 cm^3
• 极化性: 26.7371 Å^3
• 极化表面积: 129.03 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: 4
• 质子供体: 4
• Log P: -0.95
• LOG S: -1.75
• 极化表面积: 129.03 Å^2
• 可自由旋转的化学键: 3