1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(2-methylpropyl)-3-(thiophen-2-ylmethyl)urea

• ChemBase编号: 457223
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: C(=O)(N(Cc1sccc1)CC(C)C)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: CC(CN(C(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C)Cc1cccs1)C
• InChI: InChI=1S/C20H25N5OS/c1-14(2)12-25(13-18-5-4-10-27-18)20(26)22-17-8-6-16(7-9-17)11-19-21-15(3)23-24-19/h4-10,14H,11-13H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: GWEDRMQGQVVXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(2-methylpropyl)-3-(thiophen-2-ylmethyl)urea
• IUPAC传统名: 1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-(2-methylpropyl)-3-(thiophen-2-ylmethyl)urea
• 别名: N-isobutyl-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-N-(2-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.24078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2050776
• LogD (pH = 7.4): 3.207876
• Log P: 3.207968
• 摩尔折射率: 111.4121 cm^3
• 极化性: 41.011433 Å^3
• 极化表面积: 73.91 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: 2.9
• LOG S: -4.47
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7