3-cyclopropyl-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 848763
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1cc(c2nnc([nH]2)CC)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N(C1CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H23N5OS/c1-3-18-22-19(24-23-18)14-5-4-6-15(11-14)21-20(26)25(16-8-9-16)12-17-10-7-13(2)27-17/h4-7,10-11,16H,3,8-9,12H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: UQADZEVMYXZIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.397682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8418813
• LogD (pH = 7.4): 3.8425934
• Log P: 3.8429918
• 摩尔折射率: 120.5013 cm^3
• 极化性: 40.952244 Å^3
• 极化表面积: 73.91 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: 2.51
• LOG S: -4.12
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6