N-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propanamide

• ChemBase编号: 390474
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1(c(nc(n1)CC(C)C)CCC(=O)Nc1c(ccc(c1)C)F)c1ncccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCC(=O)Nc1cc(C)ccc1F)c1ccccn1)C
• InChI: InChI=1S/C21H24FN5O/c1-14(2)12-18-25-20(27(26-18)19-6-4-5-11-23-19)9-10-21(28)24-17-13-15(3)7-8-16(17)22/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,24,28)
• InChIKey: SDONTZLUMCTMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]propanamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.960081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7466044
• LogD (pH = 7.4): 4.7466416
• Log P: 4.7466536
• 摩尔折射率: 109.0202 cm^3
• 极化性: 39.989735 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7