N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 692634
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(c(N2CCCC2)cccc1)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNC(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C16H20N4O/c1-12-10-13(19-18-12)11-17-16(21)14-6-2-3-7-15(14)20-8-4-5-9-20/h2-3,6-7,10H,4-5,8-9,11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: BRDSBWUODSYSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.525884
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6397489
• LogD (pH = 7.4): 1.6414107
• Log P: 1.6414319
• 摩尔折射率: 84.7717 cm^3
• 极化性: 30.940094 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4