4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 707306
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(c(CN2CCC(O)(CCC2)C)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C12H19N3O3/c1-12(18)3-2-5-15(6-4-12)8-9-7-13-14-10(9)11(16)17/h7,18H,2-6,8H2,1H3,(H,13,14)(H,16,17)
• InChIKey: ASZQSFAGQUOMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.767688
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3528671
• LogD (pH = 7.4): -2.37096
• Log P: -2.3529427
• 摩尔折射率: 68.1794 cm^3
• 极化性: 25.674253 Å^3
• 极化表面积: 89.45 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: 5
• 质子供体: 3
• Log P: -0.51
• LOG S: -0.61
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3