4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 319007
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(c(c[nH]n1)CN(CC1CN(C(=O)C1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)CC1CC(=O)N(C1)C
• InChI: InChI=1S/C12H18N4O3/c1-15(5-8-3-10(17)16(2)6-8)7-9-4-13-14-11(9)12(18)19/h4,8H,3,5-7H2,1-2H3,(H,13,14)(H,18,19)
• InChIKey: WQEPXZRYLUWBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({methyl[(1-methyl-5-oxopyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8912551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.336535
• LogD (pH = 7.4): -3.356695
• Log P: -3.3365276
• 摩尔折射率: 70.3671 cm^3
• 极化性: 26.292446 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.56
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5