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

• ChemBase编号: 738110
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-2-24-14(20-9-21-24)13(10-7-8-10)23-15(25)22-12-6-4-3-5-11(12)16(17,18)19/h3-6,9-10,13H,2,7-8H2,1H3,(H2,22,23,25)
• InChIKey: YAAWLUYAHNVPAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.227661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8672187
• LogD (pH = 7.4): 2.86725
• Log P: 2.8672566
• 摩尔折射率: 98.9211 cm^3
• 极化性: 31.452665 Å^3
• 极化表面积: 71.84 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: 2.86
• LOG S: -4.22
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6