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

• ChemBase编号: 675310
• 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)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-22(2)15-9-10-17-16(13-15)18(21-23(17)3)19(24)20-12-11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,24)
• InChIKey: RLPBYSZDLYAOKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72453326
• LogD (pH = 7.4): 0.9198892
• Log P: 2.4127827
• 摩尔折射率: 108.8421 cm^3
• 极化性: 36.70534 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: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4