2-[2-chloro-4-({methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]propanoic acid

• ChemBase编号: 458600
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: n1c(cc([nH]1)C)CN(Cc1cc(c(OC(C(=O)O)C)cc1)Cl)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C16H20ClN3O3/c1-10-6-13(19-18-10)9-20(3)8-12-4-5-15(14(17)7-12)23-11(2)16(21)22/h4-7,11H,8-9H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: RHCZHHMLNPJJAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 2.9799669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.002099584
• LogD (pH = 7.4): -0.47649506
• Log P: 0.0119788265
• 摩尔折射率: 89.3747 cm^3
• 极化性: 34.178715 Å^3

Provided by Chembridge

• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -5.8