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

• ChemBase编号: 600706
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-15-6-7-18(23-13-15)21(28)8-11-25(12-9-21)20(27)17-14-24-26(16(17)2)19-5-3-4-10-22-19/h3-7,10,13-14,28H,8-9,11-12H2,1-2H3
• InChIKey: XWQGVBAIOVLDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4626645
• LogD (pH = 7.4): 1.5795698
• Log P: 1.5813038
• 摩尔折射率: 107.3366 cm^3
• 极化性: 40.003716 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3