1-methyl-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 749945
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1n(c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C13H20N6O2/c1-8(2)9-7-10(19(4)17-9)12(20)14-6-5-11-15-16-13(21)18(11)3/h7-8H,5-6H2,1-4H3,(H,14,20)(H,16,21)
• InChIKey: SMRRJYQHYLBLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.971527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3723847
• LogD (pH = 7.4): 0.3713984
• Log P: 0.37247506
• 摩尔折射率: 88.8095 cm^3
• 极化性: 28.825954 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.16
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5