2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 455627
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cn(nc1)CCC(C)C)C(N1CCC(CC1)c1ccncc1)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCC(CC1)c1ccncc1)C(=O)O)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)5-12-24-14-18(13-22-24)19(20(25)26)23-10-6-17(7-11-23)16-3-8-21-9-4-16/h3-4,8-9,13-15,17,19H,5-7,10-12H2,1-2H3,(H,25,26)
• InChIKey: BYIFXDPVUYOKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [1-(3-methylbutyl)pyrazol-4-yl][4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• 别名: [1-(3-methylbutyl)-1H-pyrazol-4-yl](4-pyridin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5343846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26806286
• LogD (pH = 7.4): -0.040615894
• Log P: -0.040325917
• 摩尔折射率: 112.3849 cm^3
• 极化性: 39.075157 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.09
• LOG S: -4.35
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7