4-cyclobutaneamido-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

• ChemBase编号: 822032
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1[nH]c(cc1C)CNC(=O)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C17H20N4O2/c1-11-9-15(21-20-11)10-18-16(22)13-5-7-14(8-6-13)19-17(23)12-3-2-4-12/h5-9,12H,2-4,10H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: AVIIJPRTEARGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(5-methyl-2H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.418411
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5884845
• LogD (pH = 7.4): 1.5896505
• Log P: 1.5896659
• 摩尔折射率: 89.6653 cm^3
• 极化性: 32.851086 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.42
• LOG S: -4.88
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5