N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(propan-2-yl)piperazine-1-carboxamide

• ChemBase编号: 519635
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C12H22N6O/c1-9(2)17-5-7-18(8-6-17)12(19)14-11-13-10(3)16(4)15-11/h9H,5-8H2,1-4H3,(H,14,15,19)
• InChIKey: QYBMWQCDKUNGSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.08
• 极化表面积: 66.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.6476345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4214553
• LogD (pH = 7.4): 0.17957102
• Log P: 0.48845652
• 摩尔折射率: 87.0728 cm^3
• 极化性: 27.682095 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2