3-methyl-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 373989
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)10-18(25)21-17-4-7-19-24(17)16-5-8-23(9-6-16)13-15-11-20-22(3)12-15/h4,7,11-12,14,16H,5-6,8-10,13H2,1-3H3,(H,21,25)
• InChIKey: JQYYHNLZIGRXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: 3-methyl-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.519819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.081853
• LogD (pH = 7.4): 0.6763932
• Log P: 1.3393701
• 摩尔折射率: 121.8213 cm^3
• 极化性: 37.474648 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.44
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5