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

• ChemBase编号: 539339
• 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)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-23-22(27)21-19-16-18(25-13-6-3-7-14-25)10-11-20(19)26(24-21)15-12-17-8-4-2-5-9-17/h2,4-5,8-9,18H,3,6-7,10-16H2,1H3,(H,23,27)
• InChIKey: DZURUFHUPGJMHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2619678
• LogD (pH = 7.4): 1.9769924
• Log P: 3.2631488
• 摩尔折射率: 120.9841 cm^3
• 极化性: 41.425446 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: -5.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5