3-{[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 543312
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C17H20N4O2/c1-11-7-15(20-19-11)17(23)21-6-5-13(10-21)8-12-3-2-4-14(9-12)16(18)22/h2-4,7,9,13H,5-6,8,10H2,1H3,(H2,18,22)(H,19,20)
• InChIKey: XOCWSIWMGFNCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8263925
• LogD (pH = 7.4): 0.82506555
• Log P: 0.82657677
• 摩尔折射率: 88.8732 cm^3
• 极化性: 32.65956 Å^3
• 极化表面积: 92.08 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: 3
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.61
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4