N-[3-({[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]carbamoyl}amino)-4-fluorophenyl]propanamide

• ChemBase编号: 635694
• 分子式: C17H23FN6O2
• 平均质量: 362.4019232
• 单一同位素质量: 362.18665223
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(NC(=O)CC)ccc1F)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCCCn1nc(nc1C)C)F
• InChI: InChI=1S/C17H23FN6O2/c1-4-16(25)21-13-6-7-14(18)15(10-13)22-17(26)19-8-5-9-24-12(3)20-11(2)23-24/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,25)(H2,19,22,26)
• InChIKey: RVVRBNVVOJIDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]carbamoyl}amino)-4-fluorophenyl]propanamide
• IUPAC传统名: N-[3-({[3-(dimethyl-1,2,4-triazol-1-yl)propyl]carbamoyl}amino)-4-fluorophenyl]propanamide
• 别名: N-{3-[({[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}carbonyl)amino]-4-fluorophenyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.411367
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6812472
• LogD (pH = 7.4): 1.6821501
• Log P: 1.682203
• 摩尔折射率: 110.2977 cm^3
• 极化性: 35.552708 Å^3
• 极化表面积: 100.94 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: 3
• Log P: 1.31
• LOG S: -2.96
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7