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

• ChemBase编号: 601780
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ncc1)C1CCN(C(Cc2ncc(cc2)C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(Cc1ccc(cn1)C)C)C
• InChI: InChI=1S/C22H33N5O/c1-16(2)13-22(28)25-21-7-10-24-27(21)20-8-11-26(12-9-20)18(4)14-19-6-5-17(3)15-23-19/h5-7,10,15-16,18,20H,8-9,11-14H2,1-4H3,(H,25,28)
• InChIKey: IDCOIJDEXSHHLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13869923
• LogD (pH = 7.4): 1.5604911
• Log P: 2.9423187
• 摩尔折射率: 124.3982 cm^3
• 极化性: 43.375977 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6