2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase编号: 552747
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N(C(C(=O)O)c1ccc(c2[nH]ncc2)cc1)(Cc1ncccc1C)C
• Canonical SMILES: OC(=O)C(N(Cc1ncccc1C)C)c1ccc(cc1)c1[nH]ncc1
• InChI: InChI=1S/C19H20N4O2/c1-13-4-3-10-20-17(13)12-23(2)18(19(24)25)15-7-5-14(6-8-15)16-9-11-21-22-16/h3-11,18H,12H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: UVGKDJPOZKGNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(3-methylpyridin-2-yl)methyl]amino}-2-[4-(1H-pyrazol-5-yl)phenyl]acetic acid
• IUPAC传统名: {methyl[(3-methylpyridin-2-yl)methyl]amino}[4-(2H-pyrazol-3-yl)phenyl]acetic acid
• 别名: {methyl[(3-methylpyridin-2-yl)methyl]amino}[4-(1H-pyrazol-5-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.827528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3794694
• LogD (pH = 7.4): -0.56498694
• Log P: 0.42379782
• 摩尔折射率: 96.1064 cm^3
• 极化性: 37.93725 Å^3
• 极化表面积: 82.11 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: 2.92
• LOG S: -4.92
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6