3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 467986
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)N
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H21N5O2/c1-24(18(25)12-11-17-21-19(20)23-22-17)13-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H3,20,21,22,23)
• InChIKey: SYJYKAJJIINBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-methyl-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6803885
• LogD (pH = 7.4): 2.6764665
• Log P: 2.7125044
• 摩尔折射率: 101.0799 cm^3
• 极化性: 37.72301 Å^3
• 极化表面积: 97.13 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: 2
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 7