2-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}acetic acid

• ChemBase编号: 687540
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(nn(c1)CCC)C)CN1C(CC(=O)O)CCCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCCC1CC(=O)O)C
• InChI: InChI=1S/C15H25N3O2/c1-3-7-18-11-13(12(2)16-18)10-17-8-5-4-6-14(17)9-15(19)20/h11,14H,3-10H2,1-2H3,(H,19,20)
• InChIKey: SWRJBIYAEVUWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}acetic acid
• IUPAC传统名: {1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-2-yl}acetic acid
• 别名: {1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.423491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75352466
• LogD (pH = 7.4): -0.7586556
• Log P: -0.7516723
• 摩尔折射率: 89.9644 cm^3
• 极化性: 30.385273 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6