1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 845561
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)10-15-11-16(22-21-15)18(24)23-8-6-19(25,7-9-23)17-5-4-14(3)12-20-17/h4-5,11-13,25H,6-10H2,1-3H3,(H,21,22)
• InChIKey: KKEOBTHNJHEKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.752962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5880885
• LogD (pH = 7.4): 1.703208
• Log P: 1.7068179
• 摩尔折射率: 97.6015 cm^3
• 极化性: 36.824833 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.13
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4