N-cyclohexyl-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide

• ChemBase编号: 736784
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCC(=O)NC2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H23N5O2/c24-17(22-15-4-2-1-3-5-15)10-11-19-18(25)14-6-8-16(9-7-14)23-12-20-21-13-23/h6-9,12-13,15H,1-5,10-11H2,(H,19,25)(H,22,24)
• InChIKey: GDAKSLDPVRXRKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[4-(4H-1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[4-(1,2,4-triazol-4-yl)phenyl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4H-1,2,4-triazol-4-yl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.204212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78113884
• LogD (pH = 7.4): 0.7812733
• Log P: 0.78127503
• 摩尔折射率: 106.7148 cm^3
• 极化性: 36.42705 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.6
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6