N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 545269
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(NC(=O)N2CCN(c3ncccn3)CCC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H25N7O/c1-3-8-24-15(13-14(2)21-24)20-17(25)23-10-5-9-22(11-12-23)16-18-6-4-7-19-16/h4,6-7,13H,3,5,8-12H2,1-2H3,(H,20,25)
• InChIKey: BPGQYNVLXYTLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-methyl-2-propylpyrazol-3-yl)-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.225815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4033673
• LogD (pH = 7.4): 1.4060546
• Log P: 1.4060895
• 摩尔折射率: 109.4362 cm^3
• 极化性: 35.9689 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.48
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4