N-(propan-2-yl)-1-(2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 423670
• 分子式: C23H40N6O
• 平均质量: 416.6033
• 单一同位素质量: 416.32635993
• SMILES: c1(nnn(c1)CCN1CCN(CCC2=C(CCCC2(C)C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C23H40N6O/c1-18(2)24-22(30)21-17-29(26-25-21)16-15-28-13-11-27(12-14-28)10-8-20-19(3)7-6-9-23(20,4)5/h17-18H,6-16H2,1-5H3,(H,24,30)
• InChIKey: WLKQUZXAJSNIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-(2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperazin-1-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1-piperazinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.848509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12192841
• LogD (pH = 7.4): 1.5164801
• Log P: 3.02529
• 摩尔折射率: 134.7368 cm^3
• 极化性: 47.207756 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -3.73
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7