5-({[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 717741
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1sc(C(=O)O)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc(s1)C(=O)O)CC(C)C
• InChI: InChI=1S/C16H21N3O3S/c1-4-19-13(8-11(18-19)7-10(2)3)15(20)17-9-12-5-6-14(23-12)16(21)22/h5-6,8,10H,4,7,9H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: HPEPISBFFAVEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}methyl)thiophene-2-carboxylic acid
• 别名: 5-({[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3477008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5943429
• LogD (pH = 7.4): -0.6751318
• Log P: 2.5533423
• 摩尔折射率: 100.4734 cm^3
• 极化性: 33.37733 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.74
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7