N-cyclohexyl-N-[(4-fluorophenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 751177
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccc(cc1)F)CCc1nncn1C
• InChI: InChI=1S/C19H25FN4O/c1-23-14-21-22-18(23)11-12-19(25)24(17-5-3-2-4-6-17)13-15-7-9-16(20)10-8-15/h7-10,14,17H,2-6,11-13H2,1H3
• InChIKey: XGTYBAXBFAAYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-cyclohexyl-N-(4-fluorobenzyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3726087
• LogD (pH = 7.4): 2.3727806
• Log P: 2.3727827
• 摩尔折射率: 96.9185 cm^3
• 极化性: 36.18085 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.62
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6