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

• ChemBase编号: 385231
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c2cc(C(=O)N3CCN(Cc4ncccc4C)CC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H21N7O/c1-15-3-2-5-20-17(15)12-24-7-9-25(10-8-24)19(27)16-4-6-21-18(11-16)26-13-22-23-14-26/h2-6,11,13-14H,7-10,12H2,1H3
• InChIKey: HFAVAVXLNREMPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.042088445
• LogD (pH = 7.4): 0.38996643
• Log P: 0.39954972
• 摩尔折射率: 114.2758 cm^3
• 极化性: 38.276417 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -1.3
• LOG S: -0.75
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4