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

• ChemBase编号: 434834
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCC(=O)NC2CCCCC2)cccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C18H23N5O2/c24-16(22-13-6-2-1-3-7-13)10-11-19-18(25)15-9-5-4-8-14(15)17-20-12-21-23-17/h4-5,8-9,12-13H,1-3,6-7,10-11H2,(H,19,25)(H,22,24)(H,20,21,23)
• InChIKey: XXRUSDHESKJSQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829893
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8312023
• LogD (pH = 7.4): 1.815892
• Log P: 1.8314407
• 摩尔折射率: 106.8228 cm^3
• 极化性: 36.427265 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6