(2-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)urea

• ChemBase编号: 718926
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: n1n(c(nc1C1CC1)CCNC(=O)N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NC(=O)NCCc1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)10-3-5-11(6-4-10)23-12(7-8-20-14(19)24)21-13(22-23)9-1-2-9/h3-6,9H,1-2,7-8H2,(H3,19,20,24)
• InChIKey: SPIXOWFDUPFHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)urea
• IUPAC传统名: 2-{5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}ethylurea
• 别名: N-(2-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)urea

理论计算性质

JChem

• Acid pKa: 14.235308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5263758
• LogD (pH = 7.4): 2.526398
• Log P: 2.5263982
• 摩尔折射率: 82.2114 cm^3
• 极化性: 30.266304 Å^3
• 极化表面积: 85.83 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: 1.75
• LOG S: -3.17
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5