2-[2-(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 651710
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H21N7O2S/c1-10-18-15(20-19-10)25-9-13(24)21-5-2-3-11(7-21)14-17-4-6-22(14)8-12(16)23/h4,6,11H,2-3,5,7-9H2,1H3,(H2,16,23)(H,18,19,20)
• InChIKey: RCTWUMKFRGSMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-piperidinyl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.312118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9212042
• LogD (pH = 7.4): -0.33602002
• Log P: -0.26185906
• 摩尔折射率: 95.4651 cm^3
• 极化性: 35.851856 Å^3
• 极化表面积: 122.79 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.37
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 6