1-[(diethylcarbamoyl)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 390082
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1nnn(c1)CC(=O)N(CC)CC)C
• InChI: InChI=1S/C17H27N7O2/c1-5-8-13-9-14(19-18-13)10-22(4)17(26)15-11-24(21-20-15)12-16(25)23(6-2)7-3/h9,11H,5-8,10,12H2,1-4H3,(H,18,19)
• InChIKey: DVIIDJFSRMAFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(diethylcarbamoyl)methyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(diethylamino)-2-oxoethyl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.399917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81272167
• LogD (pH = 7.4): 0.8128611
• Log P: 0.8128629
• 摩尔折射率: 111.0681 cm^3
• 极化性: 36.950993 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -3.4
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5