2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase编号: 694121
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(C(NC(=O)c2cc(n[nH]2)c2sc(cc2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C16H17N5O3S/c1-7-4-5-12(25-7)10-6-11(21-20-10)15(22)17-14(16(23)24)13-8(2)18-19-9(13)3/h4-6,14H,1-3H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)
• InChIKey: LMXVJVPNHIHVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]formamido})acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl)({[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9452236
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.103878774
• LogD (pH = 7.4): -1.480511
• Log P: 1.309273
• 摩尔折射率: 94.1795 cm^3
• 极化性: 35.539757 Å^3
• 极化表面积: 123.76 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: 5
• 质子供体: 4
• Log P: 1.39
• LOG S: -3.01
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 5