N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 575825
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1(c(nnc1)CCC(=O)NC(C1=CCCCC1)C)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1nncn1C
• InChI: InChI=1S/C14H22N4O/c1-11(12-6-4-3-5-7-12)16-14(19)9-8-13-17-15-10-18(13)2/h6,10-11H,3-5,7-9H2,1-2H3,(H,16,19)
• InChIKey: HEXSHKYPEYSWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.464567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6857197
• LogD (pH = 7.4): 0.68589145
• Log P: 0.68589365
• 摩尔折射率: 77.1154 cm^3
• 极化性: 28.522612 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.25
• LOG S: -2.18
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5