3-methyl-N-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 865443
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)10-18(25)22-17-4-7-20-24(17)16-5-8-23(9-6-16)12-15-11-19-14(3)21-15/h4,7,11,13,16H,5-6,8-10,12H2,1-3H3,(H,19,21)(H,22,25)
• InChIKey: PAPPSVJAZTWABJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1784725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82354635
• LogD (pH = 7.4): 0.6584432
• Log P: 0.9975767
• 摩尔折射率: 109.7912 cm^3
• 极化性: 37.484802 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -4.41
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5