2-chloro-N-{2-[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

• ChemBase编号: 740163
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: n1nn(cc1C1CC=CCC1)CCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)NCCn1nnc(c1)C1CCC=CC1
• InChI: InChI=1S/C17H19ClN4O/c18-15-9-5-4-8-14(15)17(23)19-10-11-22-12-16(20-21-22)13-6-2-1-3-7-13/h1-2,4-5,8-9,12-13H,3,6-7,10-11H2,(H,19,23)
• InChIKey: TYKRJRPYZHEILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]ethyl}benzamide
• 别名: 2-chloro-N-[2-(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.589292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3832588
• LogD (pH = 7.4): 3.3832624
• Log P: 3.3832626
• 摩尔折射率: 103.0976 cm^3
• 极化性: 34.269024 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: 2.69
• LOG S: -3.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5