N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

• ChemBase编号: 824513
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1c[nH]nn1)CC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C15H24N8O2/c1-11-14(6-17-21(11)2)18-15(25)10-23-4-3-22(8-13(24)9-23)7-12-5-16-20-19-12/h5-6,13,24H,3-4,7-10H2,1-2H3,(H,18,25)(H,16,19,20)
• InChIKey: ZOSUTEXZKZWIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.8201
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4428105
• LogD (pH = 7.4): -1.4021758
• Log P: -1.3240862
• 摩尔折射率: 106.5505 cm^3
• 极化性: 35.131676 Å^3
• 极化表面积: 115.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.69
• LOG S: -2.46
• 极化表面积: 115.2 Å^2
• 可自由旋转的化学键: 5