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

• ChemBase编号: 532226
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(NC(=O)C2CCN(CC2)C(C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H26N4O3/c1-9(2)20-7-5-12(6-8-20)15(21)17-14(16(22)23)13-10(3)18-19-11(13)4/h9,12,14H,5-8H2,1-4H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: QAGSVJZHYOBGDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(1-isopropylpiperidin-4-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(1-isopropyl-4-piperidinyl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9225297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2327025
• LogD (pH = 7.4): -2.2309449
• Log P: -2.2291787
• 摩尔折射率: 88.1274 cm^3
• 极化性: 33.47248 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 1.09
• LOG S: -2.48
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5