2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 819305
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1ncccc1C)C1CC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-15-7-6-12-23-20(15)21(18-10-11-18)24-19(28)14-27-22(29)26(16(2)25-27)13-17-8-4-3-5-9-17/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: NYJFEXOIGJDJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.968196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5545046
• LogD (pH = 7.4): 2.6002915
• Log P: 2.6009111
• 摩尔折射率: 109.0371 cm^3
• 极化性: 42.026443 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.2
• LOG S: -2.23
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7