1-{2-[2-(2-chloro-4-fluorophenyl)acetamido]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 639130
• 分子式: C19H18ClFN6O2
• 平均质量: 416.8366232
• 单一同位素质量: 416.11637975
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c(cc(cc1)F)Cl)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H18ClFN6O2/c20-16-10-15(21)2-1-14(16)9-18(28)23-7-8-27-12-17(25-26-27)19(29)24-11-13-3-5-22-6-4-13/h1-6,10,12H,7-9,11H2,(H,23,28)(H,24,29)
• InChIKey: YKFQHWBHFBEIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-chloro-4-fluorophenyl)acetamido]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[2-(2-chloro-4-fluorophenyl)acetamido]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[(2-chloro-4-fluorophenyl)acetyl]amino}ethyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.4804623
• LogD (pH = 7.4): 1.5885043
• Log P: 1.5901467
• 摩尔折射率: 116.5139 cm^3
• 极化性: 39.479336 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.6573925
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 1.1
• LOG S: -5.18
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6