2-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 315859
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(C(=O)O)CCSC)cc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H23N3O3S/c1-12-10-13(2)21(20-12)11-14-4-6-15(7-5-14)17(22)19-16(18(23)24)8-9-25-3/h4-7,10,16H,8-9,11H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: QAXSEYIHVAWMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}methionine

理论计算性质

JChem

• Acid pKa: 3.821859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39268976
• LogD (pH = 7.4): -1.0906383
• Log P: 1.663578
• 摩尔折射率: 110.9575 cm^3
• 极化性: 37.648067 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 8