4-cyclopentyl-N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 717353
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C14H22N6O2/c1-10-15-13(17-18(10)2)16-14(22)19-7-8-20(12(21)9-19)11-5-3-4-6-11/h11H,3-9H2,1-2H3,(H,16,17,22)
• InChIKey: KTSOTFKUEZPWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(dimethyl-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16952299
• LogD (pH = 7.4): 0.1694996
• Log P: 0.1695237
• 摩尔折射率: 93.9997 cm^3
• 极化性: 30.377401 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.63
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2