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

• ChemBase编号: 438780
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: c1(nnn(c1)CCNC(=O)/C=C\c1cc(F)ccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(/C=C\c1cccc(c1)F)NCCn1nnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H19FN6O2/c21-16-5-3-4-15(12-16)7-8-19(28)23-10-11-27-14-18(25-26-27)20(29)24-13-17-6-1-2-9-22-17/h1-9,12,14H,10-11,13H2,(H,23,28)(H,24,29)/b8-7-
• InChIKey: VHUBCSUNXKHBMC-FPLPWBNLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5746963
• LogD (pH = 7.4): 1.5924091
• Log P: 1.592666
• 摩尔折射率: 116.8812 cm^3
• 极化性: 39.196835 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -5.58
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8