3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase编号: 375513
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ncn(n1)CC)C
• InChI: InChI=1S/C13H21N7O/c1-4-6-10-7-11(17-16-10)8-19(3)13(21)15-12-14-9-20(5-2)18-12/h7,9H,4-6,8H2,1-3H3,(H,16,17)(H,15,18,21)
• InChIKey: UBGWMXJQUCVWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC传统名: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• 别名: N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.638197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3783373
• LogD (pH = 7.4): 1.3784529
• Log P: 1.3784785
• 摩尔折射率: 94.2157 cm^3
• 极化性: 29.618773 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 1.24
• LOG S: -2.38
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6