1-(cyclohexylmethyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 555399
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNC(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)27-19-10-8-17(9-11-19)12-13-22-21(26)20-15-25(24-23-20)14-18-6-4-3-5-7-18/h8-11,15-16,18H,3-7,12-14H2,1-2H3,(H,22,26)
• InChIKey: SLXKJJZACWJLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(4-isopropoxyphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2235255
• LogD (pH = 7.4): 4.223508
• Log P: 4.223526
• 摩尔折射率: 117.6647 cm^3
• 极化性: 40.66252 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7