2-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}benzoic acid

• ChemBase编号: 331053
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(cn(nc1)C)CN(Cc1c(C(=O)O)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1ccccc1C(=O)O)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N3O3/c1-18-10-13(9-17-18)11-19(7-8-22-2)12-14-5-3-4-6-15(14)16(20)21/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: RIZBVKFSRCOMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}benzoic acid
• 别名: 2-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3144808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0340084
• LogD (pH = 7.4): -1.1529878
• Log P: -1.0364568
• 摩尔折射率: 96.4164 cm^3
• 极化性: 32.24404 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.57
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8