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

• ChemBase编号: 748593
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(ncc1)C1CCN(CC=C(C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CC(=CCN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H28N4O/c1-16(2)9-13-24-14-10-18(11-15-24)25-20(8-12-22-25)23-21(26)19-7-5-4-6-17(19)3/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,23,26)
• InChIKey: QEPLDJJXJWWBNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44260675
• LogD (pH = 7.4): 2.141107
• Log P: 3.4837554
• 摩尔折射率: 119.3587 cm^3
• 极化性: 40.41021 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5