3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 773558
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1([nH]c(nn1)CC(C)C)NC(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: CC(Cc1nnc([nH]1)NC(=O)NCC(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C18H27N7O2/c1-13(2)10-16-21-17(24-23-16)22-18(26)20-12-15(14-4-3-5-19-11-14)25-6-8-27-9-7-25/h3-5,11,13,15H,6-10,12H2,1-2H3,(H3,20,21,22,23,24,26)
• InChIKey: KVBHZFTWQXEXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-[5-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]-1-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]urea
• 别名: N-(5-isobutyl-4H-1,2,4-triazol-3-yl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 8.689294
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.28965446
• LogD (pH = 7.4): 0.57699543
• Log P: 0.6283152
• 摩尔折射率: 104.5754 cm^3
• 极化性: 38.996563 Å^3
• 极化表面积: 108.06 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: 6
• 质子供体: 3
• Log P: 1.39
• LOG S: -1.81
• 极化表面积: 108.06 Å^2
• 可自由旋转的化学键: 7