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

• ChemBase编号: 777194
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(cn(nc1)C)CN(Cc1c(C(=O)O)cccc1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(C)C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H21N3O2/c1-12(2)19(10-13-8-17-18(3)9-13)11-14-6-4-5-7-15(14)16(20)21/h4-9,12H,10-11H2,1-3H3,(H,20,21)
• InChIKey: GJHFGOQPEBCFTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.289077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23129871
• LogD (pH = 7.4): -0.25372693
• Log P: -0.2304897
• 摩尔折射率: 94.5403 cm^3
• 极化性: 31.540628 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6