N-methyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 645931
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CSc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H22N6OS/c1-11(2)23-10-18-21-15(23)8-22(4)16(24)9-25-17-19-13-6-5-12(3)7-14(13)20-17/h5-7,10-11H,8-9H2,1-4H3,(H,19,20)
• InChIKey: HHVRZSUMFNYMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 10.663235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5567554
• LogD (pH = 7.4): 1.6073301
• Log P: 1.6082284
• 摩尔折射率: 101.2644 cm^3
• 极化性: 39.01807 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6