1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 360874
• 分子式: C14H26N4
• 平均质量: 250.38304
• 单一同位素质量: 250.21574685
• SMILES: c1(c([nH]nc1C)C)CN1CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H26N4/c1-11-14(12(2)16-15-11)10-18-8-5-6-13(7-9-18)17(3)4/h13H,5-10H2,1-4H3,(H,15,16)
• InChIKey: CPVYGNODEQXLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine

理论计算性质

JChem

• Acid pKa: 15.047319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3945913
• LogD (pH = 7.4): -2.0464306
• Log P: 1.0939269
• 摩尔折射率: 78.125 cm^3
• 极化性: 29.562866 Å^3
• 极化表面积: 35.16 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: 1.37
• LOG S: -1.19
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3