1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 761213
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H25N5O2/c1-13-3-4-16(20-11-13)19(26)6-9-24(10-7-19)18(25)17-14-12-23(2)8-5-15(14)21-22-17/h3-4,11,26H,5-10,12H2,1-2H3,(H,21,22)
• InChIKey: NOSFGAUBHZFBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.906062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4120954
• LogD (pH = 7.4): 0.11253185
• Log P: 0.2817582
• 摩尔折射率: 100.8242 cm^3
• 极化性: 37.630318 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.81
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2