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

• ChemBase编号: 553502
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)CC(C)C
• InChI: InChI=1S/C17H25N5O3/c1-6-22-13(8-12(21-22)7-9(2)3)16(23)18-15(17(24)25)14-10(4)19-20-11(14)5/h8-9,15H,6-7H2,1-5H3,(H,18,23)(H,19,20)(H,24,25)
• InChIKey: YDXINNNUGYKNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.940454
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.864808
• LogD (pH = 7.4): -2.0703888
• Log P: 0.69138193
• 摩尔折射率: 105.8017 cm^3
• 极化性: 35.056026 Å^3
• 极化表面积: 112.9 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: 5
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.21
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 7