1-[3-methyl-1-(pyridin-3-yl)butyl]-3-(1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 783600
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(ncn(n1)C)NC(=O)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)Nc1ncn(n1)C)C
• InChI: InChI=1S/C14H20N6O/c1-10(2)7-12(11-5-4-6-15-8-11)17-14(21)18-13-16-9-20(3)19-13/h4-6,8-10,12H,7H2,1-3H3,(H2,17,18,19,21)
• InChIKey: BPVDSQUUTDYPBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.670907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6299357
• LogD (pH = 7.4): 1.6977212
• Log P: 1.698699
• 摩尔折射率: 93.066 cm^3
• 极化性: 30.116617 Å^3
• 极化表面积: 84.73 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: 1.76
• LOG S: -1.5
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5