4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 757418
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(c(c[nH]n1)CN(CCn1c(ncc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C12H17N5O2/c1-9-13-3-4-17(9)6-5-16(2)8-10-7-14-15-11(10)12(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)(H,18,19)
• InChIKey: OJYPAHQGBSNDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8954315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9248297
• LogD (pH = 7.4): -1.8540878
• Log P: -1.9312474
• 摩尔折射率: 71.5535 cm^3
• 极化性: 26.507696 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.1
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6