1-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 324697
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: c1([nH]c(nn1)C)NC(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: O=C(Nc1nnc([nH]1)C)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C16H20FN5O/c1-11-19-14(22-21-11)20-15(23)18-10-16(8-4-5-9-16)12-6-2-3-7-13(12)17/h2-3,6-7H,4-5,8-10H2,1H3,(H3,18,19,20,21,22,23)
• InChIKey: UTRKPVUBOAIGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-N'-(5-methyl-4H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 8.803925
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.153091
• LogD (pH = 7.4): 2.1386821
• Log P: 2.153701
• 摩尔折射率: 87.4329 cm^3
• 极化性: 31.831245 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.43
• LOG S: -4.45
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4