(2Z)-3-(3-fluorophenyl)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}prop-2-enamide

• ChemBase编号: 485341
• 分子式: C20H25FN6O2
• 平均质量: 400.4499032
• 单一同位素质量: 400.20230229
• SMILES: c1(nnn(c1)CCCNC(=O)/C=C\c1cc(F)ccc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nnn(c1)CCCNC(=O)/C=C\c1cccc(c1)F
• InChI: InChI=1S/C20H25FN6O2/c1-25-10-12-26(13-11-25)20(29)18-15-27(24-23-18)9-3-8-22-19(28)7-6-16-4-2-5-17(21)14-16/h2,4-7,14-15H,3,8-13H2,1H3,(H,22,28)/b7-6-
• InChIKey: HWAKGDYZWXMWRU-SREVYHEPSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-(3-fluorophenyl)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}prop-2-enamide
• IUPAC传统名: (2Z)-3-(3-fluorophenyl)-N-{3-[4-(4-methylpiperazine-1-carbonyl)-1,2,3-triazol-1-yl]propyl}prop-2-enamide
• 别名: (2Z)-3-(3-fluorophenyl)-N-(3-{4-[(4-methyl-1-piperazinyl)carbonyl]-1H-1,2,3-triazol-1-yl}propyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.609253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01552974
• LogD (pH = 7.4): 1.0683769
• Log P: 1.1351488
• 摩尔折射率: 120.7599 cm^3
• 极化性: 40.504883 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.68
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7