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

• ChemBase编号: 455550
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1ncnn1C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1ncnn1C)C(C)C
• InChI: InChI=1S/C14H22N6O/c1-5-20-12(8-11(18-20)10(2)3)14(21)15-7-6-13-16-9-17-19(13)4/h8-10H,5-7H2,1-4H3,(H,15,21)
• InChIKey: JEJLDWLPVQWTSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90294194
• LogD (pH = 7.4): 0.9031141
• Log P: 0.90311635
• 摩尔折射率: 104.072 cm^3
• 极化性: 30.023874 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.59
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6