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

• ChemBase编号: 644691
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(NC(=O)c2ccc(CN3CCCCC3)cc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-13-17(14(2)23-22-13)18(20(26)27)21-19(25)16-8-6-15(7-9-16)12-24-10-4-3-5-11-24/h6-9,18H,3-5,10-12H2,1-2H3,(H,21,25)(H,22,23)(H,26,27)
• InChIKey: AFNOQBODOPDOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)({[4-(piperidin-1-ylmethyl)phenyl]formamido})acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[4-(1-piperidinylmethyl)benzoyl]amino}acetic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 2.79985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.84589106
• LogD (pH = 7.4): -0.8518942
• Log P: -0.8433999
• 摩尔折射率: 104.5889 cm^3
• 极化性: 39.13632 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.75
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6