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

• ChemBase编号: 373720
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12c(nn(c1CCC(C2)N1CCCCC1)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCC1)C)NCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-25-20-11-10-18(26-14-6-3-7-15-26)16-19(20)21(24-25)22(27)23-13-12-17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H,23,27)
• InChIKey: ONRWUTRULRJNKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26025394
• LogD (pH = 7.4): 1.9746258
• Log P: 3.2631488
• 摩尔折射率: 120.9841 cm^3
• 极化性: 41.503048 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5