1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 700344
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCNCC(C1)C(=O)O)C
• InChI: InChI=1S/C13H22N4O3/c1-10-12(9-17(15-10)4-5-18)8-16-3-2-14-6-11(7-16)13(19)20/h9,11,14,18H,2-8H2,1H3,(H,19,20)
• InChIKey: IMSCXCROOIGRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7472403
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.873323
• LogD (pH = 7.4): -3.6738505
• Log P: -3.610015
• 摩尔折射率: 85.9842 cm^3
• 极化性: 28.892746 Å^3
• 极化表面积: 90.62 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: 3
• Log P: -1.14
• LOG S: -2.36
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5