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

• ChemBase编号: 319245
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C24H32N6O/c1-17(2)14-19-15-20(28-27-19)16-29-12-9-21(10-13-29)30-23(8-11-25-30)26-24(31)22-7-5-4-6-18(22)3/h4-8,11,15,17,21H,9-10,12-14,16H2,1-3H3,(H,26,31)(H,27,28)
• InChIKey: RLQIJYAUGJKIMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0340652
• LogD (pH = 7.4): 3.4931095
• Log P: 3.6863096
• 摩尔折射率: 136.8416 cm^3
• 极化性: 46.964916 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 3.0
• LOG S: -6.08
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6