N-[(4-methylphenyl)methyl]-1-{2-[3-(pyridin-3-yl)propanamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 607786
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nnn(c1)CCNC(=O)CCc1cnccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1cccnc1)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H24N6O2/c1-16-4-6-18(7-5-16)14-24-21(29)19-15-27(26-25-19)12-11-23-20(28)9-8-17-3-2-10-22-13-17/h2-7,10,13,15H,8-9,11-12,14H2,1H3,(H,23,28)(H,24,29)
• InChIKey: CNQZKPCZSHICNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-1-{2-[3-(pyridin-3-yl)propanamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-1-{2-[3-(pyridin-3-yl)propanamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(4-methylbenzyl)-1-(2-{[3-(3-pyridinyl)propanoyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7094779
• LogD (pH = 7.4): 1.8000494
• Log P: 1.80139
• 摩尔折射率: 121.1349 cm^3
• 极化性: 41.424026 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.75
• LOG S: -5.12
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 9