3-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 514252
• 分子式: C14H15F2N5O3
• 平均质量: 339.2974064
• 单一同位素质量: 339.11429581
• SMILES: C1(Oc2c(O1)cccc2NC(=O)NCc1n(cnn1)CCC)(F)F
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C14H15F2N5O3/c1-2-6-21-8-18-20-11(21)7-17-13(22)19-9-4-3-5-10-12(9)24-14(15,16)23-10/h3-5,8H,2,6-7H2,1H3,(H2,17,19,22)
• InChIKey: QHNOVWBTTWUQEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.592518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9386702
• LogD (pH = 7.4): 1.9387609
• Log P: 1.9387889
• 摩尔折射率: 79.6111 cm^3
• 极化性: 29.506065 Å^3
• 极化表面积: 90.3 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.12
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5