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

• ChemBase编号: 641765
• 分子式: C16H16F2N6O
• 平均质量: 346.3346464
• 单一同位素质量: 346.1353656
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1cc(c(C#N)cc1F)F
• Canonical SMILES: N#Cc1cc(F)c(cc1F)NC(=O)NC(c1ncnn1CC)C1CC1
• InChI: InChI=1S/C16H16F2N6O/c1-2-24-15(20-8-21-24)14(9-3-4-9)23-16(25)22-13-6-11(17)10(7-19)5-12(13)18/h5-6,8-9,14H,2-4H2,1H3,(H2,22,23,25)
• InChIKey: FDCMOCIJXUXREL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.19739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1308696
• LogD (pH = 7.4): 2.130842
• Log P: 2.1309083
• 摩尔折射率: 99.1018 cm^3
• 极化性: 31.616055 Å^3
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.42
• 极化表面积: 95.63 Å^2
• 可自由旋转的化学键: 5