6-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 461384
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: C(=O)(N1CCN(Cc2nnc[nH]2)CC1)c1nc(N)ccc1
• Canonical SMILES: Nc1cccc(n1)C(=O)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C13H17N7O/c14-11-3-1-2-10(17-11)13(21)20-6-4-19(5-7-20)8-12-15-9-16-18-12/h1-3,9H,4-8H2,(H2,14,17)(H,15,16,18)
• InChIKey: JCMSUIBJBJMFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 6-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]pyridin-2-amine
• 别名: 6-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 9.61274
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2710726
• LogD (pH = 7.4): -1.2324764
• Log P: -1.2292148
• 摩尔折射率: 80.5755 cm^3
• 极化性: 28.989569 Å^3
• 极化表面积: 104.03 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: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -1.92
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3