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

• ChemBase编号: 559132
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12c(nn(c1CCC(C2)N(C)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-20-19(24)18-16-13-15(22(2)3)9-10-17(16)23(21-18)12-11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,24)
• InChIKey: YQSCDLSARFVRPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72268325
• LogD (pH = 7.4): 0.92300993
• Log P: 2.4127827
• 摩尔折射率: 108.8421 cm^3
• 极化性: 36.62794 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: 2.18
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4