5-(4-hydroxypiperidin-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 450980
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)O)C)C(=O)NCCc1ccccc1
• Canonical SMILES: OC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-25-20-8-7-17(26-13-10-18(27)11-14-26)15-19(20)21(24-25)22(28)23-12-9-16-5-3-2-4-6-16/h2-6,17-18,27H,7-15H2,1H3,(H,23,28)
• InChIKey: PGOMIHYJJRGEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxypiperidin-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(4-hydroxypiperidin-1-yl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(4-hydroxy-1-piperidinyl)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.238545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89068264
• LogD (pH = 7.4): 0.88335896
• Log P: 1.7308424
• 摩尔折射率: 122.5664 cm^3
• 极化性: 42.121883 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -5.01
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5