1-(cyclohexylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 548903
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c23-16-8-4-10-21(16)11-5-9-18-17(24)15-13-22(20-19-15)12-14-6-2-1-3-7-14/h13-14H,1-12H2,(H,18,24)
• InChIKey: PLHIQPBLBDYPPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.731465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1271812
• LogD (pH = 7.4): 1.1271636
• Log P: 1.1271815
• 摩尔折射率: 102.7175 cm^3
• 极化性: 34.60091 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.28
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7