4-cyclobutaneamido-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]benzamide

• ChemBase编号: 615173
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1ccc(NC(=O)C2CCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O2/c1-13-18(14(2)24-23-13)7-4-12-21-19(25)16-8-10-17(11-9-16)22-20(26)15-5-3-6-15/h8-11,15H,3-7,12H2,1-2H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: UWSDZTYIJSRCNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442322
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5990107
• LogD (pH = 7.4): 2.602412
• Log P: 2.6024559
• 摩尔折射率: 104.2935 cm^3
• 极化性: 38.28883 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7