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

• ChemBase编号: 513971
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(NC(=O)c2c(N3CCCCC3)cccn2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ncccc1N1CCCCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-11-14(12(2)22-21-11)16(18(25)26)20-17(24)15-13(7-6-8-19-15)23-9-4-3-5-10-23/h6-8,16H,3-5,9-10H2,1-2H3,(H,20,24)(H,21,22)(H,25,26)
• InChIKey: YAPIKJJFFPIIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6429203
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.901721
• LogD (pH = 7.4): -2.188242
• Log P: 0.59649444
• 摩尔折射率: 97.9459 cm^3
• 极化性: 36.069347 Å^3
• 极化表面积: 111.21 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: 2.3
• LOG S: -3.77
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 5