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

• ChemBase编号: 756303
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(nnn(c1)CCN1CCN(CC2CC=CCC2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)CC1CCC=CC1)C
• InChI: InChI=1S/C19H32N6O/c1-16(2)20-19(26)18-15-25(22-21-18)13-12-23-8-10-24(11-9-23)14-17-6-4-3-5-7-17/h3-4,15-17H,5-14H2,1-2H3,(H,20,26)
• InChIKey: GADWRZVVFNKFQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.849196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4466925
• LogD (pH = 7.4): -0.004768954
• Log P: 1.8719054
• 摩尔折射率: 117.0197 cm^3
• 极化性: 39.84374 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.56
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6