1-(3-methylpyridin-2-yl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine

• ChemBase编号: 685334
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(c2ncc(C(=O)N3CCN(c4ncccc4C)CC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H19N7O/c1-14-3-2-6-19-17(14)23-7-9-24(10-8-23)18(26)15-4-5-16(20-11-15)25-12-21-22-13-25/h2-6,11-13H,7-10H2,1H3
• InChIKey: KNIMISCINWNHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[6-(4H-1,2,4-triazol-4-yl)-3-pyridinyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.08037505
• LogD (pH = 7.4): 0.96411026
• Log P: 1.0791825
• 摩尔折射率: 110.9974 cm^3
• 极化性: 36.063534 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -0.88
• LOG S: -2.31
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3