1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 460831
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-13-4-5-16-15(11-13)17(22-21-16)18(24)23-9-6-19(25,7-10-23)14-3-2-8-20-12-14/h2-3,8,12-13,25H,4-7,9-11H2,1H3,(H,21,22)
• InChIKey: ZPLUSYFCLDAGCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.261078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80265945
• LogD (pH = 7.4): 0.8564406
• Log P: 0.85724163
• 摩尔折射率: 96.1713 cm^3
• 极化性: 36.099785 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.99
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2