4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 704848
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1c[nH]nc1C(=O)O)C
• InChI: InChI=1S/C13H22N4O3/c1-16(2)6-10-7-17(3-4-20-9-10)8-11-5-14-15-12(11)13(18)19/h5,10H,3-4,6-9H2,1-2H3,(H,14,15)(H,18,19)
• InChIKey: BTQFHKDCDQOCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7847922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5189054
• LogD (pH = 7.4): -2.654405
• Log P: -2.6364465
• 摩尔折射率: 76.8233 cm^3
• 极化性: 29.10477 Å^3
• 极化表面积: 81.69 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -1.14
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5