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

• ChemBase编号: 540138
• 分子式: C16H19FN6O
• 平均质量: 330.3600632
• 单一同位素质量: 330.16043748
• SMILES: c1(nnn(c1)CCC)NC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C16H19FN6O/c1-3-6-23-10-15(20-21-23)19-16(24)22(2)9-13-8-11-7-12(17)4-5-14(11)18-13/h4-5,7-8,10,18H,3,6,9H2,1-2H3,(H,19,24)
• InChIKey: UEKIHSJZWHOQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.866812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.731471
• LogD (pH = 7.4): 2.7313323
• Log P: 2.731473
• 摩尔折射率: 102.0306 cm^3
• 极化性: 34.033108 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5