3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea

• ChemBase编号: 692878
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nnn(c1)CCC)NC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H26N6O/c1-2-11-24-14-17(21-22-24)20-18(25)19-10-6-13-23-12-5-8-15-7-3-4-9-16(15)23/h3-4,7,9,14H,2,5-6,8,10-13H2,1H3,(H2,19,20,25)
• InChIKey: CHYXEFVRDMLJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-propyl-1H-1,2,3-triazol-4-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea
• IUPAC传统名: 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.925604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7847602
• LogD (pH = 7.4): 3.07072
• Log P: 3.0760405
• 摩尔折射率: 112.6345 cm^3
• 极化性: 36.86829 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.73
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7