2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 745736
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N(Cc1nnc(o1)C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N(Cc1nnc(o1)C)C)C(=O)O
• InChI: InChI=1S/C18H21N5O4/c1-12-20-21-16(27-12)11-22(2)17(18(24)25)14-8-19-23(10-14)9-13-4-6-15(26-3)7-5-13/h4-8,10,17H,9,11H2,1-3H3,(H,24,25)
• InChIKey: QPWFUOZJPFEUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8522477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.225954
• LogD (pH = 7.4): -2.738235
• Log P: -0.5589125
• 摩尔折射率: 109.7157 cm^3
• 极化性: 36.948627 Å^3
• 极化表面积: 106.51 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: 8
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.43
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 8