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

• ChemBase编号: 442694
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)CC(C)C)C
• InChI: InChI=1S/C21H34N6O/c1-15(2)11-17-13-18(25-24-17)14-26-9-6-19(7-10-26)27-20(5-8-22-27)23-21(28)12-16(3)4/h5,8,13,15-16,19H,6-7,9-12,14H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: RFHLAJXUUMMAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.460529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0975531
• LogD (pH = 7.4): 2.5572503
• Log P: 2.7508376
• 摩尔折射率: 124.9064 cm^3
• 极化性: 42.99651 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -5.62
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6