N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 362538
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1(c(cc(n1)C)CNC(=O)C1N(C)CCCCC1)C
• Canonical SMILES: Cc1cc(n(n1)C)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C14H24N4O/c1-11-9-12(18(3)16-11)10-15-14(19)13-7-5-4-6-8-17(13)2/h9,13H,4-8,10H2,1-3H3,(H,15,19)
• InChIKey: NFPGZDGQUTYSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.009347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7455119
• LogD (pH = 7.4): 0.025928337
• Log P: 0.7954818
• 摩尔折射率: 87.2649 cm^3
• 极化性: 29.23645 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3