4-cyclopropanecarbonyl-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

• ChemBase编号: 422527
• 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)CC)NC(=O)N1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C14H22N6O2/c1-3-11-15-13(17-18(11)2)16-14(22)20-8-6-19(7-9-20)12(21)10-4-5-10/h10H,3-9H2,1-2H3,(H,16,17,22)
• InChIKey: BKMLHFNIXLQISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-cyclopropanecarbonyl-N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(cyclopropylcarbonyl)-N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.646324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4222992
• LogD (pH = 7.4): 0.42227653
• Log P: 0.42229992
• 摩尔折射率: 94.2027 cm^3
• 极化性: 30.377138 Å^3
• 极化表面积: 83.36 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.88
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3