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

• ChemBase编号: 412172
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN1CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)CC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C17H24N6O2/c1-13-16(9-19-21(13)2)20-17(25)12-22-7-8-23(11-15(24)10-22)14-3-5-18-6-4-14/h3-6,9,15,24H,7-8,10-12H2,1-2H3,(H,20,25)
• InChIKey: JZLXNAHXRBRZFZ-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-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.53804
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2464116
• LogD (pH = 7.4): -1.2464238
• Log P: -0.3798915
• 摩尔折射率: 108.7573 cm^3
• 极化性: 36.024162 Å^3
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.31
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 4