N-(1-methyl-1H-pyrazol-4-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 382839
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)Nc1cn(nc1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Nc1cnn(c1)C
• InChI: InChI=1S/C16H22N6O/c1-13-4-3-5-17-15(13)12-21-6-8-22(9-7-21)16(23)19-14-10-18-20(2)11-14/h3-5,10-11H,6-9,12H2,1-2H3,(H,19,23)
• InChIKey: XOEZIJRDMRKJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(1-methylpyrazol-4-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.30686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19187911
• LogD (pH = 7.4): 0.6892869
• Log P: 0.7014364
• 摩尔折射率: 101.3193 cm^3
• 极化性: 33.54527 Å^3
• 极化表面积: 66.29 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: 1
• Log P: -0.31
• LOG S: -1.24
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3