4-[(dimethylamino)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azepan-4-ol

• ChemBase编号: 481333
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(C(=O)N2CCC(CN(C)C)(O)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H30N4O2/c1-5-9-21-14(2)15(12-18-21)16(22)20-10-6-7-17(23,8-11-20)13-19(3)4/h12,23H,5-11,13H2,1-4H3
• InChIKey: KSAAHDJPYLDABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-methyl-1-propylpyrazole-4-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7197964
• LogD (pH = 7.4): -1.2109976
• Log P: 0.5558255
• 摩尔折射率: 104.5331 cm^3
• 极化性: 35.181767 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5