N'-(2-fluoro-5-methylphenyl)-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}butanediamide

• ChemBase编号: 689391
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n1(c(nnc1)CCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C(C)C
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCc1nncn1C(C)C
• InChI: InChI=1S/C18H24FN5O2/c1-12(2)24-11-21-23-16(24)8-9-20-17(25)6-7-18(26)22-15-10-13(3)4-5-14(15)19/h4-5,10-12H,6-9H2,1-3H3,(H,20,25)(H,22,26)
• InChIKey: VUIOUQDEDRFZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.958147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0613117
• LogD (pH = 7.4): 1.061452
• Log P: 1.0614654
• 摩尔折射率: 99.6649 cm^3
• 极化性: 36.245945 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.25
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8