1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 372036
• 分子式: C13H20ClN3O3
• 平均质量: 301.7692
• 单一同位素质量: 301.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C13H20ClN3O3/c1-9-10(14)11(15-16(9)2)12(19)17-6-3-4-13(20,8-18)5-7-17/h18,20H,3-8H2,1-2H3
• InChIKey: FTGDKGLXINCBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.042357188
• LogD (pH = 7.4): -0.04235658
• Log P: -0.04235641
• 摩尔折射率: 87.9665 cm^3
• 极化性: 28.94545 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -1.98
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2