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

• ChemBase编号: 357187
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n1nc2c(NC(=O)N(CCCc3cn(nc3)C)C)cccc2[nH]1
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C15H19N7O/c1-21(8-4-5-11-9-16-22(2)10-11)15(23)17-12-6-3-7-13-14(12)19-20-18-13/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,17,23)(H,18,19,20)
• InChIKey: OBIAOQRRILELKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.488788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5378225
• LogD (pH = 7.4): 1.5051937
• Log P: 1.5383621
• 摩尔折射率: 100.2632 cm^3
• 极化性: 33.476692 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.06
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5