N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 628249
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc2nc([nH]c2cc1)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C17H22N6O2/c1-11(16-22-18-10-23(16)7-4-8-25-3)19-17(24)13-5-6-14-15(9-13)21-12(2)20-14/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: ADPDKGBMJPJJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30562493
• LogD (pH = 7.4): -0.024244722
• Log P: -0.018972486
• 摩尔折射率: 95.7944 cm^3
• 极化性: 36.43589 Å^3
• 极化表面积: 97.72 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.09
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7