N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 600469
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)NC2CCCC2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)NC1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-20(27)25(17-11-3-2-4-12-17)18(22-23)15-8-7-13-24(14-15)19(26)21-16-9-5-6-10-16/h2-4,11-12,15-16H,5-10,13-14H2,1H3,(H,21,26)
• InChIKey: SZUMHJKJJSPGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-cyclopentyl-3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.075884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6597116
• LogD (pH = 7.4): 2.659712
• Log P: 2.659712
• 摩尔折射率: 102.5667 cm^3
• 极化性: 39.337646 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 3