2-{N-methyl-1-[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}-2-(thiophen-2-yl)acetic acid

• ChemBase编号: 740882
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(C(=O)N(C(c2sccc2)C(=O)O)C)cn(nc1)C(C)C
• Canonical SMILES: OC(=O)C(N(C(=O)c1cnn(c1)C(C)C)C)c1cccs1
• InChI: InChI=1S/C14H17N3O3S/c1-9(2)17-8-10(7-15-17)13(18)16(3)12(14(19)20)11-5-4-6-21-11/h4-9,12H,1-3H3,(H,19,20)
• InChIKey: NNVLYETULWGVGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-methyl-1-[1-(propan-2-yl)-1H-pyrazol-4-yl]formamido}-2-(thiophen-2-yl)acetic acid
• IUPAC传统名: [1-(1-isopropylpyrazol-4-yl)-N-methylformamido](thiophen-2-yl)acetic acid
• 别名: [[(1-isopropyl-1H-pyrazol-4-yl)carbonyl](methyl)amino](2-thienyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8903003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18391605
• LogD (pH = 7.4): -1.4192208
• Log P: 1.7997754
• 摩尔折射率: 90.333 cm^3
• 极化性: 29.80135 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.29
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5