3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 345703
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(ncnn1C)C(NC(=O)Nc1c(c(N2CCCC2)ccc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cccc(c1C)N1CCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)12-17(19-21-13-22-25(19)4)24-20(27)23-16-8-7-9-18(15(16)3)26-10-5-6-11-26/h7-9,13-14,17H,5-6,10-12H2,1-4H3,(H2,23,24,27)
• InChIKey: DZBHTHPXQLEHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.588511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4352334
• LogD (pH = 7.4): 3.4894664
• Log P: 3.4902039
• 摩尔折射率: 121.6898 cm^3
• 极化性: 40.533154 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.62
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6