N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 500911
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1[nH]nnc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nnc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C14H22N6O2/c1-5-20-11(3)12(10(2)17-20)9-19(6-7-22-4)14(21)13-8-15-18-16-13/h8H,5-7,9H2,1-4H3,(H,15,16,18)
• InChIKey: CDOIZKUZYGOPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.125551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18418452
• LogD (pH = 7.4): -1.2252771
• Log P: -0.09235537
• 摩尔折射率: 95.901 cm^3
• 极化性: 30.759426 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.44
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7